 Entering Gaussian System, Link 0=g16
 Input=11_L-cysteine_conformer06_STD_wB97XD_def2SVPD.in
 Output=11_L-cysteine_conformer06_STD_wB97XD_def2SVPD.log
 AtFile(1): /user/pierpa/basis_sets/def2SVPD.gbs
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                  0.28148150384D-01      1.0000000
            D    4   1.00
                 19.240334928            0.27039082144D-01
                  5.1178995899           0.13803684743
                  1.6554278827           0.34869086403
                  0.54016355610          0.48594185717
            D    1   1.00
                  0.16211214518           .34374449689
            F    1   1.00
                  0.3450000              1.0000000
            ****
            -Ti     0
            S    6   1.00
              42961.5121850              0.39127635355D-02
               6450.9759169              0.29969820489D-01
               1467.7210915              0.14836352707
                414.20997355             0.51347285324
                134.48715840             1.0335365483
                 46.122209796            0.77854233930
            S    3   1.00
                 89.447762543           -0.28385401259
                 10.223346060            1.6772785333
                  4.1353774271           1.2411928456
            S    3   1.00
                  6.7896181452          -0.78399994518D-02
                  1.1106730691           0.25495493019D-01
                  0.47565975578          0.16061172892D-01
            S    1   1.00
                  0.65986956934D-01      1.0000000
            S    1   1.00
                  0.25210342250D-01      1.0000000
            P    5   1.00
                522.03684782             0.19754179642D-01
                122.68649489             0.14460677619
                 38.572903611            0.54669004165
                 13.672169319            1.0531647540
                  5.0118529359           0.69111213363
            P    3   1.00
                  2.4131928282           0.75803437136
                  0.93252270050          1.3036241399
                  0.35429058390          0.53638653300
            P    1   1.00
                  0.1015610              1.0000000
            P    1   1.00
                  0.35788253200D-01      1.0000000
            D    4   1.00
                 23.465125957            0.26536380115D-01
                  6.3332593832           0.13796453963
                  2.0766489946           0.35312644228
                  0.69027361954          0.48647124166
            D    1   1.00
                  0.21088738554           .33026314258
            F    1   1.00
                  0.5620000              1.0000000
            ****
            -V     0
            S    6   1.00
              47160.3760600              0.14498688908D-02
               7081.4110871              0.11106435251D-01
               1611.1621223              0.55005423585D-01
                454.72940551             0.19060252591
                147.71321208             0.38435022957
                 50.699538950            0.29095546792
            S    3   1.00
                 98.262492669           -0.10942337856
                 11.294293099            0.64539490399
                  4.5853360105           0.47117880777
            S    3   1.00
                  7.6359689588          -0.22454949054
                  1.2539836689           0.72594852764
                  0.53271935387          0.45560582748
            S    1   1.00
                  0.72246239566D-01      1.0000000
            S    1   1.00
                  0.27358087448D-01      1.0000000
            P    5   1.00
                580.55044988             0.97315110917D-02
                136.52341127             0.71531241137D-01
                 42.983958820            0.27197688414
                 15.282798763            0.52618988893
                  5.6202495154           0.34452533498
            P    3   1.00
                  2.7485386415           0.34040396496
                  1.0618550073           0.57983996120
                  0.40235518645          0.23911643083
            P    1   1.00
                  0.1112480              1.0000000
            P    1   1.00
                  0.35000888460D-01      1.0000000
            D    4   1.00
                 27.358434017            0.26641927050D-01
                  7.4540604253           0.13995311726
                  2.4633917847           0.35751066639
                  0.82480925277          0.48488354148
            D    1   1.00
                  0.25257904742           .32332844995
            F    1   1.00
                  0.8310000              1.0000000
            ****
            -Cr     0
            S    6   1.00
              51528.0863490              0.14405823106D-02
               7737.2103487              0.11036202287D-01
               1760.3748470              0.54676651806D-01
                496.87706544             0.18965038103
                161.46520598             0.38295412850
                 55.466352268            0.29090050668
            S    3   1.00
                107.54732999            -0.10932281100
                 12.408671897            0.64472599471
                  5.0423628826           0.46262712560
            S    3   1.00
                  8.5461640165          -0.22711013286
                  1.3900441221           0.73301527591
                  0.56066602876          0.44225565433
            S    1   1.00
                  0.71483705972D-01      1.0000000
            S    1   1.00
                  0.28250687604D-01      1.0000000
            P    5   1.00
                640.48536096             0.96126715203D-02
                150.69711194             0.70889834655D-01
                 47.503755296            0.27065258990
                 16.934120165            0.52437343414
                  6.2409680590           0.34107994714
            P    3   1.00
                  3.0885463206           0.33973986903
                  1.1791047769           0.57272062927
                  0.43369774432          0.24582728206
            P    1   1.00
                  0.1206750              1.0000000
            P    1   1.00
                  0.33978554488D-01      1.0000000
            D    4   1.00
                 27.559479426            0.30612488044D-01
                  7.4687020327           0.15593270944
                  2.4345903574           0.36984421276
                  0.78244754808          0.47071118077
            D    1   1.00
                  0.21995774311           .33941649889
            F    1   1.00
                  1.1470000              1.0000000
            ****
            -Mn     0
            S    6   1.00
              56137.0090370              0.14321304702D-02
               8429.2063943              0.10972509162D-01
               1917.8277233              0.54382468712D-01
                541.36230198             0.18884335129
                176.00069142             0.38198025054
                 60.500477010            0.29156772596
            S    3   1.00
                117.17282882            -0.10933661328
                 13.596973368            0.64305039431
                  5.5483996341           0.45848970584
            S    3   1.00
                  9.4662853530          -0.22538977259
                  1.5595006070           0.72307758657
                  0.65230205868          0.45300721536
            S    1   1.00
                  0.84003734475D-01      1.0000000
            S    1   1.00
                  0.31256098581D-01      1.0000000
            P    5   1.00
                706.00497535             0.95055518167D-02
                166.19728820             0.70356271142D-01
                 52.452061906            0.27005556982
                 18.746932862            0.52574344602
                  6.9282991622           0.34254033223
            P    3   1.00
                  3.4772204938           0.33994073736
                  1.3406906449           0.57203836254
                  0.50498803038          0.23847605831
            P    1   1.00
                  0.1276500              1.0000000
            P    1   1.00
                  0.36336999053D-01      1.0000000
            D    4   1.00
                 35.423264935            0.26985304111D-01
                  9.7814221451           0.14383458648
                  3.2673488767           0.36418958377
                  1.1026472189           0.48152670661
            D    1   1.00
                  0.33743205934           .31458754360
            F    1   1.00
                  1.3260000              1.0000000
            ****
            -Fe     0
            S    6   1.00
              60923.6406430              0.14302254466D-02
               9147.8893982              0.10958790038D-01
               2081.3505927              0.54332554248D-01
                587.55977067             0.18884995009
                191.09043990             0.38253069946
                 65.732730112            0.29308335984
            S    3   1.00
                127.25891928            -0.10964564925
                 14.830913010            0.64387631332
                  6.0653307408           0.45472347323
            S    3   1.00
                 10.449943710           -0.22539639952
                  1.7245228003           0.72164398156
                  0.71772177325          0.44985492922
            S    1   1.00
                  0.91449828308D-01      1.0000000
            S    1   1.00
                  0.33706691021D-01      1.0000000
            P    5   1.00
                773.43750995             0.94325735144D-02
                182.15149714             0.70029620575D-01
                 57.547272758            0.26993651996
                 20.614988935            0.52700011047
                  7.6348557890           0.34284148028
            P    3   1.00
                  3.8719327990           0.33974402988
                  1.4924724132           0.56842594005
                  0.56061284958          0.23649365839
            P    1   1.00
                  0.1349150              1.0000000
            P    1   1.00
                  0.36933633962D-01      1.0000000
            D    4   1.00
                 38.968133419            0.27879664382D-01
                 10.800067078            0.14858319982
                  3.6136457999           0.36905479496
                  1.2129967888           0.47745100883
            D    1   1.00
                  0.36524393170           .31418142304
            F    1   1.00
                  1.5980000              1.0000000
            ****
            -Co     0
            S    6   1.00
              65902.2082570              0.14284614936D-02
               9895.3896027              0.10946072783D-01
               2251.4305789              0.54285953890D-01
                635.61097084             0.18885179079
                206.78820681             0.38301634994
                 71.179242971            0.29443551266
            S    3   1.00
                137.77268040            -0.10990221736
                 16.118079243            0.64455537395
                  6.6030327710           0.45116787924
            S    3   1.00
                 11.479915788           -0.22593846910
                  1.8956426324           0.72231409008
                  0.78466232067          0.44903812296
            S    1   1.00
                  0.98425774432D-01      1.0000000
            S    1   1.00
                  0.35945741932D-01      1.0000000
            P    5   1.00
                843.64358575             0.93866097254D-02
                198.76386994             0.69880208716D-01
                 62.854963098            0.27037070345
                 22.562842280            0.52904786880
                  8.3713209127           0.34357029579
            P    3   1.00
                  4.2858719800           0.34027999036
                  1.6508041817           0.56693392384
                  0.61834231096          0.23617979783
            P    1   1.00
                  0.1413080              1.0000000
            P    1   1.00
                  0.37744197011D-01      1.0000000
            D    4   1.00
                 42.927867612            0.28487788365D-01
                 11.942533053            0.15206951283
                  4.0046495664           0.37310913999
                  1.3413193804           0.47549837676
            D    1   1.00
                  0.40015009743           .31346831424
            F    1   1.00
                  1.9030000              1.0000000
            ****
            -Ni     0
            S    6   1.00
              71074.8032110              0.14260386729D-02
              10672.0209410              0.10928236994D-01
               2428.1389007              0.54212626938D-01
                685.53595148             0.18874768902
                223.10072863             0.38324616985
                 76.842014042            0.29550637144
            S    3   1.00
                148.71122016            -0.11014443059
                 17.459154987            0.64521426988
                  7.1625280665           0.44797838103
            S    3   1.00
                 12.556137125           -0.22645403224
                  2.0735740488           0.72320959286
                  0.85382640602          0.44868026476
            S    1   1.00
                  0.10536766271          1.0000000
            S    1   1.00
                  0.38134087688D-01      1.0000000
            P    5   1.00
                916.73608662             0.93439635610D-02
                216.06139913             0.69737374902D-01
                 68.383914817            0.27073495012
                 24.593843952            0.53078301549
                  9.1392960204           0.34410229438
            P    3   1.00
                  4.7193371746           0.34076082016
                  1.8161849234           0.56580169611
                  0.67840750720          0.23616717361
            P    1   1.00
                  0.1465880              1.0000000
            P    1   1.00
                  0.38905548722D-01      1.0000000
            D    4   1.00
                 47.093832108            0.28982316948D-01
                 13.146463975            0.15494995950
                  4.4170548925           0.37633115111
                  1.4771565078           0.47365096014
            D    1   1.00
                  0.43735921792           .31247837833
            F    1   1.00
                  2.1740000              1.0000000
            ****
            -Cu     0
            S    6   1.00
              76381.3480560              0.14336079896D-02
              11468.7774990              0.10986749865D-01
               2609.4246495              0.54513652465D-01
                736.75033098             0.18990128258
                239.82419958             0.38581959211
                 82.656829252            0.29790607498
            S    3   1.00
                160.13544196            -0.11146778567
                 18.834177695            0.65349301031
                  7.7176595741           0.44770534421
            S    3   1.00
                 13.710846717           -0.22870911122
                  2.2349895670           0.73464423031
                  0.87818360069          0.43273070874
            S    1   1.00
                  0.87187458064D-01      1.0000000
            S    1   1.00
                  0.32969114665D-01      1.0000000
            P    5   1.00
                991.24075782             0.93878498798D-02
                233.69376116             0.70208282458D-01
                 74.020930927            0.27323522220
                 26.664967447            0.53580792728
                  9.9192087478           0.34575794906
            P    3   1.00
                  5.1519553926           0.34229108083
                  1.9638205828           0.56456592484
                  0.71560097037          0.24078584318
            P    1   1.00
                  0.1550650              1.0000000
            P    1   1.00
                  0.38734214974D-01      1.0000000
            D    4   1.00
                 47.335049590            0.32375547758D-01
                 13.161666077            0.16810218684
                  4.3693777244           0.38477707982
                  1.4132925109           0.46147880178
            D    1   1.00
                  0.38878001452           .32388873258
            F    1   1.00
                  2.2330000              1.0000000
            ****
            -Zn     0
            S    6   1.00
              82000.7116290              0.14210764000D-02
              12312.4717770              0.10891499487D-01
               2801.3944193              0.54057188059D-01
                790.99424302             0.18847463904
                257.56551079             0.38346549346
                 88.814933400            0.29723794197
            S    3   1.00
                171.86353716            -0.11051849523
                 20.302534785            0.64607716984
                  8.3464123068           0.44220117322
            S    3   1.00
                 14.847536940           -0.22705309278
                  2.4495029507           0.72433217935
                  0.99845821824          0.44836495592
            S    1   1.00
                  0.11891307937          1.0000000
            S    1   1.00
                  0.42297428760D-01      1.0000000
            P    5   1.00
               1071.5185372              0.92767797235D-02
                252.69712152             0.69541149434D-01
                 80.100829126            0.27156772564
                 28.903393172            0.53401355573
                 10.768899879            0.34501323446
            P    3   1.00
                  5.6446212530           0.34129600164
                  2.1678291347           0.56390521973
                  0.80540898341          0.23676109735
            P    1   1.00
                  0.1624550              1.0000000
            P    1   1.00
                  0.42022716037D-01      1.0000000
            D    4   1.00
                 56.088939191            0.29588869140D-01
                 15.751908917            0.158725714045
                  5.3115812367           0.379762291591
                  1.7737904917           0.468989591719
            D    1   1.00
                  0.51975583665           .309071490776
            F    1   1.00
                  2.6140000              1.0000000
            ****
            -Ga     0
            S    6   1.00
              87842.1262960              0.14271588798D-02
              13189.4964020              0.10938894097D-01
               3000.9482141              0.54308200127D-01
                847.38425966             0.18951055983
                276.00980642             0.38615185918
                 95.216672071            0.30051082719
            S    3   1.00
                184.00703968            -0.11124461963
                 21.827051433            0.64831322918
                  9.0026963761           0.44358383594
            S    3   1.00
                 16.033176938           -0.23014299555
                  2.6707724878           0.72946861516
                  1.1252834170           0.46214976951
            S    1   1.00
                  0.15967608829          1.0000000
            S    1   1.00
                  0.57643044753D-01      1.0000000
            S    1   1.00
                  0.31819812628D-01      1.0000000
            P    5   1.00
               1167.2665844              0.90974021307D-02
                275.38062789             0.68456273343D-01
                 87.375073070            0.26922293888
                 31.597254670            0.53507897882
                 11.824122798            0.35279062760
            P    3   1.00
                  6.2881845133           0.33938244530
                  2.5199853240           0.56871947608
                  1.0169726306           0.27717694939
            P    1   1.00
                  0.24748373604          1.0000000
            P    1   1.00
                  0.66685294163D-01      1.0000000
            D    4   1.00
                 65.354237674            0.27370146382D-01
                 18.504656747            0.15099463976
                  6.3179620632           0.37485328545
                  2.1641389426           0.47510606851
            D    1   1.00
                  0.66693092754           .29843287401
            D    1   1.00
                  0.2070000              1.0000000
            D    1   1.00
                  0.49799390975D-01      1.0000000
            ****
            -Ge     0
            S    6   1.00
              93889.8366420              0.14233976060D-02
              14097.4975280              0.10910795654D-01
               3207.5477309              0.54183705943D-01
                905.76727269             0.18922820349
                295.11014693             0.38612847001
                101.84713141             0.30164050736
            S    3   1.00
                196.56719662            -0.11118770940
                 23.405292522            0.64616007369
                  9.6839116702           0.44188904568
            S    3   1.00
                 17.269736544           -0.23027421375
                  2.8964622160           0.73017169398
                  1.2553621412           0.46197222255
            S    1   1.00
                  0.20213081492          1.0000000
            S    1   1.00
                  0.73867910982D-01      1.0000000
            S    1   1.00
                  0.43410224935D-01      1.0000000
            P    5   1.00
               1259.2085995              0.90115464252D-02
                297.15626382             0.67986841689D-01
                 94.353387522            0.26853856488
                 34.176329677            0.53659649219
                 12.816139615            0.35633514961
            P    3   1.00
                  6.8471029784           0.33900693119
                  2.7717363939           0.56809365264
                  1.1458418175           0.27246539884
            P    1   1.00
                  0.30679631536          1.0000000
            P    1   1.00
                  0.89283644115D-01      1.0000000
            D    4   1.00
                 74.782168177            0.25755860205D-01
                 21.310849759            0.14536816132
                  7.3464792363           0.37134209859
                  2.5656271395           0.48002998436
            D    1   1.00
                  0.81981773070           .28978790744
            D    1   1.00
                  0.2460000              1.0000000
            D    1   1.00
                  0.66328328796D-01      1.0000000
            ****
            -As     0
            S    6   1.00
             100146.5255400              0.14258349617D-02
              15036.8617110              0.10930176963D-01
               3421.2902833              0.54294174610D-01
                966.16965717             0.18976078153
                314.87394026             0.38775195453
                108.70823790             0.30402812040
            S    3   1.00
                209.54238950            -0.11162094204
                 25.038221139            0.64697607762
                 10.390964343            0.44223608673
            S    3   1.00
                 18.555090093           -0.22994190569
                  3.1281217449           0.73319107613
                  1.3884885073           0.45533653943
            S    1   1.00
                  0.24714362141          1.0000000
            S    1   1.00
                  0.91429428670D-01      1.0000000
            S    1   1.00
                  0.55939685220D-01      1.0000000
            P    5   1.00
               1355.6443507              0.89182507898D-02
                319.99929270             0.67454750717D-01
                101.67734092             0.26759772110
                 36.886323845            0.53776844520
                 13.861115909            0.35992570244
            P    3   1.00
                  7.4260666912           0.34036849637
                  3.0316247187           0.57030149334
                  1.2783078340           0.26606170238
            P    1   1.00
                  0.37568503356          1.0000000
            P    1   1.00
                  0.11394805454          1.0000000
            D    4   1.00
                 84.445514539            0.24518402724D-01
                 24.190416102            0.14107454677
                  8.4045015119           0.36875228915
                  2.9808970748           0.48409561362
            D    1   1.00
                  0.97909243359           .28250268781
            D    1   1.00
                  0.2930000              1.0000000
            D    1   1.00
                  0.84097628016D-01      1.0000000
            ****
            -Se     0
            S    6   1.00
             106612.2002700              0.14274889113D-02
              16007.6047010              0.10943525114D-01
               3642.1699707              0.54374171596D-01
               1028.5912993              0.19018092947
                335.30298888             0.38913021696
                115.80129154             0.30620207088
            S    3   1.00
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            ****
            -Sb     0
            S    6   1.00
                372.76139166             0.15878057239D-02
                 22.689478596           -0.15027605583
                 18.391547037            0.35915813039
                  7.6406271414          -0.74805091065
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            S    2   1.00
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            S    1   1.00
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                 10.052739237           -0.41511149340
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            P    1   1.00
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            P    1   1.00
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                 18.504059617           -0.54952972010D-02
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                  1.7142196009           0.51273377761
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            D    1   1.00
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            ****
            -Te     0
            S    6   1.00
                396.47954659             0.26307731203D-02
                 21.919773309           -0.13203517066
                 18.061271390            0.36203197834
                  8.1403463241          -0.75591120276
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            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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                 10.433943171           -0.41205302672
                  1.3623024763           0.78760578076
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 18.884095378           -0.35221408938D-02
                  4.2527304630           0.28254216065
                  1.8757557092           0.52039372916
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            D    1   1.00
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            D    1   1.00
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            ****
            -I     0
            S    6   1.00
                445.90489176             0.20037290389D-02
                 23.336842412           -0.14989397324
                 19.583446104            0.36436474913
                  8.5112089186          -0.75538138199
                  2.1996161861           0.82816359356
                  1.0668970454           0.42161048110
            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 20.499027254            0.77159335656D-01
                 10.558754576           -0.38370372780
                  1.5015895485           0.83554174719
                  0.64597173095          0.16787259488
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 51.235354920            0.40345130346D-02
                 15.616239482           -0.50768108881D-02
                  4.5266002139           0.29151065356
                  2.0529808766           0.51145783605
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            D    1   1.00
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            D    1   1.00
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            ****
            -Xe     0
            S    5   1.00
               6420.2481656              0.25092173886D-03
                983.54530664             0.16251948178D-02
                219.43881364             0.46037106451D-02
                 23.012587807           -0.14698707182
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            S    2   1.00
                 11.752550163            0.66038420156
                  6.2390917199           0.38470524721
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 13.960683826           -0.50950157807D-01
                  4.0928947097           0.36669211800
                  2.2546815460           0.72619456861
                  1.1546596184           0.35555871740
            P    3   1.00
                193.81432545             0.95394802497D-03
                 21.725228086            0.57393353332D-01
                  9.8891605641          -0.27974266640
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    6   1.00
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                 38.727062692            0.60897654151D-02
                 15.377328089           -0.92782985596D-02
                  5.2602537686           0.22890785589
                  2.6590627424           0.44434407051
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            D    1   1.00
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            ****
            -Cs     0
            S    3   1.00
                  5.8778113443           0.12859994983
                  4.3631538286          -0.34632569725
                  1.8048475155           0.69930637051
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  1.9656663360          -0.25019961976
                  0.47689195212          0.55660850066
                  0.21529749588          0.58218553406
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    1   1.00
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            D    1   1.00
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            ****
            -Ba     0
            S    3   1.00
                  2.3961900000          -5.9554766710
                  2.2433050000           6.6805648241
                  0.71740200000         -0.57055347037
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.5207180000          -1.0707548832
                  0.67578180854          0.34940781448
                  0.31985844531          0.65041110673
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.1038910              0.4732600
            D    1   1.00
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            F    4   1.00
                 10.00                   0.073
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                  1.00                   0.350
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            ****
            -La     0
            S    2   1.00
                  5.0873990000          -0.44173707857
                  4.2709780000           0.85812489720
            S    1   1.00
                  2.1823803999           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.3820950000           0.51718364643673D+00
                  0.67246658081         -0.44823115995325D+00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.89049882672          0.25137236211233D+00
                  0.32947291040          0.44604068239531D+00
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            D    1   1.00
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            ****
            -Hf     0
            S    2   1.00
                 14.592485000           -0.80196298812
                 11.547491000            1.5261602829
            S    1   1.00
                  4.9112973928           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  5.9599790000          -0.83713508620273
                  1.0921117054           0.50570506286223
                  0.49702823217          0.51965388690539
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  1.3077987772           0.18409232564002
                  0.53272310298          0.41484423515705
                  0.20564954488          0.44224303496859
            D    1   1.00
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            F    1   1.00
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            ****
            -Ta     0
            S    2   1.00
                 14.400000000            0.99343296745
                 12.000000000           -1.6510077975
            S    1   1.00
                  5.0701477302           1.0000000
            S    1   1.00
                  0.86033356487          1.0000000
            S    1   1.00
                  0.37158938894          1.0000000
            S    1   1.00
                  0.10745336254          1.0000000
            S    1   1.00
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                  5.6984100000          -0.46968874449
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                  0.54478533555          0.52298161137
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.61042908544          0.42959071631
                  0.24216276510          0.43497228231503D+00
            D    1   1.00
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            ****
            -W     0
            S    2   1.00
                 15.000000000           -0.53315505392
                 12.000000000            1.0014141748
            S    1   1.00
                  5.2610967725           1.0000000
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                  0.11585976646          1.0000000
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                  6.0848760000          -0.66720686321
                  1.2523777812           0.52090351989
                  0.58569208922          0.51885687511
            P    1   1.00
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            D    4   1.00
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                  0.69187452392          0.44121676843
                  0.27865835325          0.43158409241461D+00
            D    1   1.00
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            ****
            -Re     0
            S    2   1.00
                 14.781862000           -1.1395193885
                 12.324075000            1.9371421121
            S    1   1.00
                  5.5098597284           1.0000000
            S    1   1.00
                  0.98874104687          1.0000000
            S    1   1.00
                  0.42833312030          1.0000000
            S    1   1.00
                  0.12296804533          1.0000000
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            P    4   1.00
                  7.4040050000           0.54510937865
                  6.3502060000          -0.76096056536
                  1.3311713455           0.53252276765
                  0.62659600547          0.51483045040
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.78702048429          0.45160766937
                  0.32069843172          0.43261236265745D+00
            D    1   1.00
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                  0.4898900              1.0000000
            ****
            -Os     0
            S    2   1.00
                 15.286736000           -1.0647114485
                 12.700638000            1.8433193269
            S    1   1.00
                  5.7094832504           1.0000000
            S    1   1.00
                  1.0689228744           1.0000000
            S    1   1.00
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            S    1   1.00
                  0.13253456992          1.0000000
            S    1   1.00
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            P    4   1.00
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                  6.3036410000          -0.56379438345
                  1.4351579676           0.52360040577
                  0.68442749722          0.52445339821
            P    1   1.00
                  0.28347394974          1.0000000
            P    1   1.00
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            P    1   1.00
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            D    4   1.00
                  3.5808150000          -0.42773932262
                  3.1961650000           0.44501403992
                  1.0550226354           0.43689459722
                  0.41588406618          0.48220605798770D+00
            D    1   1.00
                  0.14653507868          1.0000000
            F    1   1.00
                  0.5506500              1.0000000
            ****
            -Ir     0
            S    2   1.00
                 15.293709000           -1.6731899791
                 13.573682000            2.3934378976
            S    1   1.00
                  5.8213436542           1.0000000
            S    1   1.00
                  1.1520364268           1.0000000
            S    1   1.00
                  0.51104895338          1.0000000
            S    1   1.00
                  0.14084043578          1.0000000
            S    1   1.00
                  0.49828673085D-01      1.0000000
            P    4   1.00
                  8.6697960000           0.21469187346391
                  6.2456140000          -0.44863071815131
                  1.5657036153           0.50653393256771
                  0.75577412863          0.54052273352337
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.3617430000           0.56835425804006
                  1.1177053710           0.44304381513032
                  0.44322534858          0.47078394930144
            D    1   1.00
                  0.15641305125          1.0000000
            F    1   1.00
                  0.6100800              1.0000000
            ****
            -Pt     0
            S    2   1.00
                 16.559563000           -0.53808800717
                 13.892440000            0.91402161377
            S    1   1.00
                  5.8531044732           1.0000000
            S    1   1.00
                  1.2498640609           1.0000000
            S    1   1.00
                  0.55606439459          1.0000000
            S    1   1.00
                  0.13793093812          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.2000000000          -0.95441807252
                  1.5588402917           0.57140490320
                  0.73230402180          0.49508234268
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.93629991261          0.46533857641
                  0.37160028160          0.41129165525
            D    1   1.00
                  0.13155928617          1.0000000
            F    1   1.00
                  0.6681300              1.0000000
            ****
            -Au     0
            S    2   1.00
                 20.115299000           -0.15910719389
                 12.193477000            0.79105526778
            S    1   1.00
                  6.0735294368           1.0000000
            S    1   1.00
                  1.3174451569           1.0000000
            S    1   1.00
                  0.58596768244          1.0000000
            S    1   1.00
                  0.13875427354          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.3353260000          -0.72681584494
                  1.6575296365           0.57315511417
                  0.78159310216          0.49579068859
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.5682570000           0.40197233762
                  1.2345757130           0.46001988624
                  0.48190232338          0.46152130957882D+00
            D    1   1.00
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            F    1   1.00
                  0.7248200              1.0000000
            ****
            -Hg     0
            S    2   1.00
                 26.842049000           -0.26845096483D-01
                 10.320909000            0.81771278143
            S    1   1.00
                  6.3656242291           1.0000000
            S    1   1.00
                  1.3898932095           1.0000000
            S    1   1.00
                  0.63706742699          1.0000000
            S    1   1.00
                  0.16047725098          1.0000000
            S    1   1.00
                  0.56410423453D-01      1.0000000
            P    4   1.00
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                  7.1690950000          -0.44026342153
                  1.7559567931           0.58406314464
                  0.83145670425          0.49359746203
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.4800000000           0.37748470203231
                  1.2535869926           0.48342275878173
                  0.50841366863          0.43493523158359
            D    1   1.00
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            F    1   1.00
                  0.7956900              1.0000000
            ****
            -Tl     0
            S    6   1.00
                 45.356924655            0.50938157397D-02
                 20.278843336           -0.14805704314
                 14.420612394            0.36768453564
                  6.2161909754          -0.66820394623
                  1.5002511178           0.96232806743
                  0.76330879305          0.33175999361
            S    2   1.00
                  7.8193195283          -0.18828631537D-01
                  1.3176904042           0.32093431467
            S    1   1.00
                  0.17643545481          1.0000000
            S    1   1.00
                  0.65296835238D-01      1.0000000
            S    1   1.00
                  0.24592841139D-01      1.0000000
            P    4   1.00
                  9.0323058024           0.22738839085
                  7.5356419671          -0.35117975889
                  1.0521421998           0.25690085604
                  0.50303932656          0.84549942764D-01
            P    1   1.00
                  2.0067660913           1.0000000
            P    1   1.00
                  0.16675605056          1.0000000
            P    1   1.00
                  0.48596401464D-01      1.0000000
            D    5   1.00
                  9.4421940760           0.58250776986D-01
                  7.4410003381          -0.11789199301
                  1.9831617772           0.34232057636
                  0.91671748567          0.47557282350
                  0.39647207885          0.30528029435
            D    1   1.00
                  0.15500000000          1.0000000
            D    1   1.00
                  0.39237960293D-01      1.0000000
            ****
            -Pb     0
            S    6   1.00
                 55.727520333            0.29681153058D-02
                 20.302912827           -0.14352634362
                 14.558628750            0.37554188507
                  6.5370530973          -0.67253099800
                  1.5933900686           0.95887533909
                  0.83051419711          0.32593632538
            S    2   1.00
                  8.0719473648          -0.20412061217D-01
                  1.4165737490           0.32865829049
            S    1   1.00
                  0.20418933370          1.0000000
            S    1   1.00
                  0.77159007761D-01      1.0000000
            S    1   1.00
                  0.33059793391D-01      1.0000000
            P    4   1.00
                  9.5531412199           0.20542943990
                  7.5327685129          -0.36407590058
                  1.1185539567           0.32217481686
                  0.53739855255          0.96677743015D-01
            P    1   1.00
                  2.1359869828           1.0000000
            P    1   1.00
                  0.20027494801          1.0000000
            P    1   1.00
                  0.63408011513D-01      1.0000000
            D    5   1.00
                 13.494505735            0.11571042371D-01
                  7.0609770411          -0.66746645076D-01
                  2.1581835375           0.33978760942
                  1.0148541418           0.48523039273
                  0.44632672920          0.29682924018
            D    1   1.00
                  0.17500000000          1.0000000
            D    1   1.00
                  0.50585085346D-01      1.0000000
            ****
            -Bi     0
            S    6   1.00
                175.19632102             0.80278879028D-03
                 19.820147783           -0.14624461250
                 14.960110102            0.37435719885
                  6.7065785571          -0.68476017748
                  1.7391967524           0.90967322081
                  0.94504730591          0.38695797807
            S    2   1.00
                  8.4636832909          -0.20037183144D-01
                  1.5317838545           0.31054408682
            S    1   1.00
                  0.23405391503          1.0000000
            S    1   1.00
                  0.90268814613D-01      1.0000000
            S    1   1.00
                  0.41577775054D-01      1.0000000
            P    4   1.00
                 10.672046293            0.14391258793
                  7.1992185915          -0.37994608603
                  1.5359697528           0.53268032065
                  0.72201275727          0.23037698678
            P    1   1.00
                  2.8508661858           1.0000000
            P    1   1.00
                  0.23769418731          1.0000000
            P    1   1.00
                  0.78768140453D-01      1.0000000
            D    5   1.00
                 15.834273510            0.85062993231D-02
                  7.0956896087          -0.65954380016D-01
                  2.3363137007           0.33707163406
                  1.1208861366           0.49128719933
                  0.50309487376          0.29095930644
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.62256480090D-01      1.0000000
            ****
            -Po     0
            S    6   1.00
                278.13783916             0.91690497839D-03
                 19.659291105           -0.14713009283
                 15.016229647            0.38790413631
                  7.1149978720          -0.67059966298
                  1.7879214122           0.91212928327
                  0.94021655206          0.29153755200
            S    2   1.00
                  8.7584161749          -0.21561417525D-01
                  1.6503945866           0.31638990001
            S    1   1.00
                  0.26329582133          1.0000000
            S    1   1.00
                  0.10190654304          1.0000000
            S    1   1.00
                  0.36854928339D-01      1.0000000
            P    4   1.00
                 10.445945973            0.23631841405
                  8.0293101888          -0.45017818996
                  1.3588798023           0.44160334658
                  0.66829182929          0.14575285544
            P    1   1.00
                  2.4460635387           1.0000000
            P    1   1.00
                  0.27242942777          1.0000000
            P    1   1.00
                  0.88796031338D-01      1.0000000
            P    1   1.00
                  0.24278917089D-01      1.0000000
            D    5   1.00
                 18.292670150            0.72030963652D-02
                  7.1695578539          -0.66160544754D-01
                  2.5029225180           0.34363449378
                  1.2115945443           0.50529101033
                  0.54713334240          0.28301155453
            D    1   1.00
                  0.21500000000          1.0000000
            D    1   1.00
                  0.60680939679D-01      1.0000000
            ****
            -At     0
            S    6   1.00
                303.23376176             0.63504969788D-03
                 20.289449240           -0.13823165350
                 15.383783126            0.38333193283
                  7.4702184232          -0.66837560338
                  1.8731608346           0.91545877992
                  0.97426847543          0.25559567998
            S    2   1.00
                  8.9610112498          -0.23092977605D-01
                  1.7804284294           0.31690635939
            S    1   1.00
                  0.29269461143          1.0000000
            S    1   1.00
                  0.11395353119          1.0000000
            S    1   1.00
                  0.42558321816D-01      1.0000000
            P    4   1.00
                 10.722023134            0.26194870008
                  8.4823338656          -0.46607228264
                  1.3474291294           0.42119853309
                  0.62824011467          0.10643224457
            P    1   1.00
                  2.4814896839           1.0000000
            P    1   1.00
                  0.31036518470          1.0000000
            P    1   1.00
                  0.10144862043          1.0000000
            P    1   1.00
                  0.26996558228D-01      1.0000000
            D    5   1.00
                 20.799819604            0.65227965381D-02
                  7.1664616770          -0.67780885217D-01
                  2.6934397048           0.33954991335
                  1.3175112423           0.50899559178
                  0.59997066293          0.27526771759
            D    1   1.00
                  0.23500000000          1.0000000
            D    1   1.00
                  0.67929272623D-01      1.0000000
            ****
            -Rn     0
            S    5   1.00
               5187.7442468              0.16097034848D-03
                768.14491207             0.10508214789D-02
                159.35182065             0.27375438093D-02
                 21.863432724           -0.55045904905
                 18.388689978            0.78321373922
            S    2   1.00
                 24.816226448           -0.82636797204D-01
                  7.2923301677           1.0926256000
            S    1   1.00
                  2.0850437166           1.0000000
            S    1   1.00
                  1.0915245945           1.0000000
            S    1   1.00
                  0.34915708428          1.0000000
            S    1   1.00
                  0.13648422952          1.0000000
            S    1   1.00
                  0.46837581728D-01      1.0000000
            P    4   1.00
                  9.0845000304          -0.23093917426
                  6.2631489717           0.39747614192
                  2.2545193734           0.83026693838
                  1.1180666918           0.51467013112
            P    3   1.00
                194.68918723             0.26265814046D-03
                 11.210013525            0.19952302621
                  7.5298316489          -0.45994479561
            P    1   1.00
                  0.47444492594          1.0000000
            P    1   1.00
                  0.20172354616          1.0000000
            P    1   1.00
                  0.79503144392D-01      1.0000000
            P    1   1.00
                  0.22264519316D-01      1.0000000
            D    6   1.00
                 75.302723665            0.73590238429D-03
                 17.965913830            0.89490827389D-02
                  7.3741298033          -0.76641663693D-01
                  3.2296258578           0.22975404602
                  1.7937840508           0.43991495311
                  0.94633319732          0.35259395198
            D    1   1.00
                  0.46860482223          1.0000000
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.68815941916D-01      1.0000000
            F    1   1.00
                  2.1000000              1.0000000
            F    1   1.00
                  0.4180600              1.0000000
            ****
            
            -RB     0
            RB-ECP     3     28
            f potential
              1
            2      3.8431140            -12.3169000
            s-f potential
              3
            2      5.0365510             89.5001980
            2      1.9708490              0.4937610
            2      3.8431140             12.3169000
            p-f potential
              3
            2      4.2583410             58.5689740
            2      1.4707090              0.4317910
            2      3.8431140             12.3169000
            d-f potential
              3
            2      3.0231270             26.2248980
            2      0.6503830              0.9628390
            2      3.8431140             12.3169000
            -SR     0
            SR-ECP     3     28
            f potential
              1
            2      4.6339750            -15.8059920
            s-f potential
              3
            2      7.4000740            135.4794300
            2      3.6063790             17.5344630
            2      4.6339750             15.8059920
            p-f potential
              3
            2      6.4848680             88.3597090
            2      3.2880530             15.3943720
            2      4.6339750             15.8059920
            d-f potential
              3
            2      4.6228410             29.8889870
            2      2.2469040              6.6594140
            2      4.6339750             15.8059920
            -Y     0
            Y-ECP     3     28
            f potential
              2
            2      6.5842120            -19.12219811
            2      3.2921060             -2.43637543
            s-f potential
              4
            2      7.4880494            135.15384412
            2      3.7440247             15.55244130
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            p-f potential
              4
            2      6.4453772             87.78499167
            2      3.2226886             11.56406599
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            d-f potential
              4
            2      4.6584472             29.70100072
            2      2.3292236              5.53996847
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            -ZR     0
            ZR-ECP     3     28
            f potential
              2
            2      7.5400000            -21.09377605
            2      3.7700000             -3.08069427
            s-f potential
              4
            2      8.2000000            150.26759106
            2      4.0897278             18.97621650
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            p-f potential
              4
            2      7.1100000             99.62212372
            2      3.5967980             14.16873329
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            d-f potential
              4
            2      5.3500000             35.04512355
            2      2.4918215              6.11125948
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            -NB     0
            NB-ECP     3     28
            f potential
              2
            2      8.4900000            -22.92954996
            2      4.2500000             -3.66630986
            s-f potential
              4
            2      8.9000000            165.17914349
            2      4.4300000             21.99297437
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            p-f potential
              4
            2      7.7700000            111.79441445
            2      3.9600000             16.63348326
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            d-f potential
              4
            2      6.0500000             38.11224880
            2      2.8400000              8.03916727
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            -MO     0
            MO-ECP     3     28
            f potential
              2
            2      9.4500000            -24.80517707
            2      4.7200000             -4.15378155
            s-f potential
              4
            2      9.7145938            180.10310850
            2      4.6805004             24.99722791
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            p-f potential
              4
            2      8.1421366            123.77275231
            2      4.6259863             19.53022800
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            d-f potential
              4
            2      6.6184148             48.37502229
            2      3.2487516              8.89205274
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            -TC     0
            TC-ECP     3     28
            f potential
              2
            2     10.4000000            -26.56244747
            2      5.2000000             -4.58568054
            s-f potential
              4
            2     10.4223462            195.15916591
            2      5.0365160             28.09260333
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            p-f potential
              4
            2      8.9504494            135.28456622
            2      4.8544394             21.80650430
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            d-f potential
              4
            2      6.9456968             54.32972942
            2      3.9705849             11.15506795
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            -RU     0
            RU-ECP     3     28
            f potential
              2
            2     11.3600000            -28.34061627
            2      5.6800000             -4.94462923
            s-f potential
              4
            2     11.1052693            209.82297122
            2      5.4147454             30.65472642
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            p-f potential
              4
            2      9.7712707            146.33618228
            2      5.0739908             24.12787723
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            d-f potential
              4
            2      7.6714231             67.51589667
            2      4.1365647              9.87010415
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            -RH     0
            RH-ECP     3     28
            f potential
              2
            2     12.3100000            -30.09345572
            2      6.1600000             -5.21848192
            s-f potential
              4
            2     11.7200000            225.34775353
            2      5.8200000             32.82318898
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            p-f potential
              4
            2     10.4200000            158.70941159
            2      5.4500000             26.44410049
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            d-f potential
              4
            2      8.8200000             62.75862572
            2      3.8700000             10.97871947
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            -PD     0
            PD-ECP     3     28
            f potential
              2
            2     13.2700000            -31.92955431
            2      6.6300000             -5.39821694
            s-f potential
              4
            2     12.4300000            240.22904033
            2      6.1707594             35.17194347
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            p-f potential
              4
            2     11.0800000            170.41727605
            2      5.8295541             28.47213287
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            d-f potential
              4
            2      9.5100000             69.01384488
            2      4.1397811             11.75086158
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            -AG     0
            AG-ECP     3     28
            f potential
              2
            2     14.2200000            -33.68992012
            2      7.1100000             -5.53112021
            s-f potential
              4
            2     13.1300000            255.13936452
            2      6.5100000             36.86612154
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            p-f potential
              4
            2     11.7400000            182.18186871
            2      6.2000000             30.35775148
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            d-f potential
              4
            2     10.2100000             73.71926087
            2      4.3800000             12.50211712
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            -CD     0
            CD-ECP     3     28
            f potential
              2
            2     15.1847957            -35.47662555
            2      7.5923978             -5.61767685
            s-f potential
              4
            2     13.8358689            270.00948324
            2      6.8572704             38.76730798
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            p-f potential
              4
            2     12.4049710            193.82962939
            2      6.5677995             31.89652523
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            d-f potential
              4
            2     10.8969253             79.19364700
            2      4.6411649             13.23082674
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            -IN     0
            IN-ECP     3     28
            f potential
              2
            2     12.53905600           -13.72807800
            2     12.55256100           -18.20686600
            s-f potential
              4
            2     15.39282200           281.12235000
            2      8.05586400            61.90147000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            p-f potential
              6
            2     13.92867200            67.46215400
            2     13.34723400           134.94925000
            2      7.61413200            14.74614000
            2      7.31836500            29.63926200
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            d-f potential
              6
            2     14.03471500            35.49325400
            2     14.51161600            53.17877300
            2      5.55055000             9.17728100
            2      5.05941500            12.39241000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            -SN     0
            SN-ECP     3     28
            f potential
              2
            2     12.28234800           -12.57633300
            2     12.27215000           -16.59594400
            s-f potential
              4
            2     17.42041400           279.98868200
            2      7.63115500            62.37781000
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            p-f potential
              6
            2     16.13102400            66.16252300
            2     15.62807700           132.17439600
            2      7.32560800            16.33941700
            2      6.94251900            32.48895900
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            d-f potential
              6
            2     15.51497600            36.38744100
            2     15.18816000            54.50784100
            2      5.45602400             8.69682300
            2      5.36310500            12.84020800
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            -SB     0
            SB-ECP     3     28
            f potential
              2
            2     14.44497800           -15.36680100
            2     14.44929500           -20.29613800
            s-f potential
              4
            2     16.33086500           281.07158100
            2      8.55654200            61.71660400
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            p-f potential
              6
            2     14.47033700            67.45738000
            2     13.81619400           134.93350300
            2      8.42492400            14.71634400
            2      8.09272800            29.51851200
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            d-f potential
              6
            2     14.88633100            35.44781500
            2     15.14631900            53.14346600
            2      5.90826700             9.17922300
            2      5.59432200            13.24025300
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            -TE     0
            TE-ECP     3     28
            f potential
              2
            2     15.20616800           -15.74545000
            2     15.20170200           -20.74244800
            s-f potential
              4
            2     16.81447300           281.04584300
            2      8.79352600            61.62065600
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            p-f potential
              6
            2     14.87780100            67.44946400
            2     14.26973100           134.90430400
            2      8.72443500            14.68954700
            2      8.29151500            29.41506300
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            d-f potential
              6
            2     15.20500800            35.43205700
            2     15.22584800            53.13568700
            2      6.07176900             9.06980200
            2      5.80476000            13.12230400
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            -I     0
            I-ECP     3     28
            f potential
              4
            2     19.45860900           -21.84204000
            2     19.34926000           -28.46819100
            2      4.82376700            -0.24371300
            2      4.88431500            -0.32080400
            s-f potential
              7
            2     40.01583500            49.99429300
            2     17.42974700           281.02531700
            2      9.00548400            61.57332600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            p-f potential
              8
            2     15.35546600            67.44284100
            2     14.97183300           134.88113700
            2      8.96016400            14.67505100
            2      8.25909600            29.37566600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            d-f potential
              10
            2     15.06890800            35.43952900
            2     14.55532200            53.17605700
            2      6.71864700             9.06719500
            2      6.45639300            13.20693700
            2      1.19177900             0.08933500
            2      1.29115700             0.05238000
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            -XE     0
            XE-ECP     3     28
            f potential
              4
            2     20.88155700           -23.08929500
            2     20.78344300           -30.07447500
            2      5.25338900            -0.28822700
            2      5.36118800            -0.38692400
            s-f potential
              7
            2     40.00518400            49.99796200
            2     17.81221400           281.01330300
            2      9.30415000            61.53825500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            p-f potential
              8
            2     15.70177200            67.43914200
            2     15.25860800           134.87471100
            2      9.29218400            14.66330000
            2      8.55900300            29.35473000
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            d-f potential
              10
            2     15.18560000            35.43690800
            2     14.28450000            53.19577200
            2      7.12188900             9.04623200
            2      6.99196300            13.22368100
            2      0.62394600             0.08485300
            2      0.64728400             0.04415500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            -CS     0
            CS-ECP     3     46
            f potential
              1
            2      3.1232690            -28.8843090
            s-f potential
              3
            2      4.0797500             84.5477300
            2      2.4174060             16.6541730
            2      3.1232690             28.8843090
            p-f potential
              3
            2      5.5140800            157.0490590
            2      2.1603160             26.4233070
            2      3.1232690             28.8843090
            d-f potential
              3
            2      1.8074100             13.1727530
            2      0.8581820              3.3428330
            2      3.1232690             28.8843090
            -BA     0
            BA-ECP     3     46
            f potential
              1
            2      3.5894650            -33.4731740
            s-f potential
              3
            2      9.5269860            427.8458160
            2      4.4875100            204.4175300
            2      3.5894650             33.4731740
            p-f potential
              3
            2      8.3159300            293.6058640
            2      4.2922170            294.1933160
            2      3.5894650             33.4731740
            d-f potential
              3
            2      5.9161080            112.5504020
            2      2.8748420            181.7826210
            2      3.5894650             33.4731740
            -LA     0
            LA-ECP     3     46
            f potential
              1
            2      4.0286000            -36.0100160
            s-f potential
              3
            2      3.3099000             91.9321770
            2      1.6550000             -3.7887640
            2      4.0286000             36.0100160
            p-f potential
              3
            2      2.8368000             63.7594860
            2      1.4184000             -0.6479580
            2      4.0286000             36.0100160
            d-f potential
              3
            2      2.0213000             36.1161730
            2      1.0107000              0.2191140
            2      4.0286000             36.0100160
            -HF     0
            HF-ECP     3     60
            f potential
              1
            2      1.78576984            10.04672251
            s-f potential
              3
            2     14.76995900          1499.28471073
            2      7.38497940            40.28210136
            2      1.78576984           -10.04672251
            p-f potential
              3
            2      9.84948950           397.73300533
            2      4.92474450            19.31640586
            2      1.78576984           -10.04672251
            d-f potential
              3
            2      6.09675640           101.32980526
            2      3.04837820             5.87343821
            2      1.78576984           -10.04672251
            -TA     0
            TA-ECP     3     60
            f potential
              1
            2      2.01788111            12.01796094
            s-f potential
              3
            2     14.54640770          1345.88064703
            2      7.27320380            36.76680620
            2      2.01788111           -12.01796094
            p-f potential
              3
            2      9.93556529           378.42530145
            2      4.96778243            22.29309086
            2      2.01788111           -12.01796094
            d-f potential
              3
            2      6.34737691           104.88395571
            2      3.17368846             8.75584805
            2      2.01788111           -12.01796094
            -W     0
            W-ECP     3     60
            f potential
              1
            2      2.25888846            14.15257947
            s-f potential
              3
            2     14.32285640          1192.39588226
            2      7.16142810            32.52293315
            2      2.25888846           -14.15257947
            p-f potential
              3
            2     10.02164110           359.03196711
            2      5.01082040            24.03038019
            2      2.25888846           -14.15257947
            d-f potential
              3
            2      6.59799743           108.30134897
            2      3.29899871            10.98252827
            2      2.25888846           -14.15257947
            -RE     0
            RE-ECP     3     60
            f potential
              1
            2      2.50865059            16.44985227
            s-f potential
              3
            2     14.09930510          1038.95157226
            2      7.04965250            29.56173830
            2      2.50865059           -16.44985227
            p-f potential
              3
            2     10.10771690           339.54350965
            2      5.05385830            24.91369646
            2      2.50865059           -16.44985227
            d-f potential
              3
            2      6.84861794           111.69965275
            2      3.42430897            12.62432927
            2      2.50865059           -16.44985227
            -OS     0
            OS-ECP     3     60
            f potential
              1
            2      2.76707510            18.90945701
            s-f potential
              3
            2     13.87575390           885.40571914
            2      6.93787690            25.96704014
            2      2.76707510           -18.90945701
            p-f potential
              3
            2     10.19379260           320.08390185
            2      5.09689620            26.14876493
            2      2.76707510           -18.90945701
            d-f potential
              3
            2      7.09923846           115.04484313
            2      3.54961923            13.62257457
            2      2.76707510           -18.90945701
            -IR     0
            IR-ECP     3     60
            f potential
              1
            2      3.03407192            21.53103107
            s-f potential
              3
            2     13.65220260           732.26919978
            2      6.82610130            26.48472087
            2      3.03407192           -21.53103107
            p-f potential
              3
            2     10.27986840           299.48947357
            2      5.13993410            26.46623354
            2      3.03407192           -21.53103107
            d-f potential
              3
            2      7.34985897           124.45759451
            2      3.67492949            14.03599518
            2      3.03407192           -21.53103107
            -PT     0
            PT-ECP     3     60
            f potential
              1
            2      3.30956857            24.31437573
            s-f potential
              3
            2     13.42865130           579.22386092
            2      6.71432560            29.66949062
            2      3.30956857           -24.31437573
            p-f potential
              3
            2     10.36594420           280.86077422
            2      5.18297210            26.74538204
            2      3.30956857           -24.31437573
            d-f potential
              3
            2      7.60047949           120.39644429
            2      3.80023974            15.81092058
            2      3.30956857           -24.31437573
            -AU     0
            AU-ECP     3     60
            f potential
              2
            2      4.78982000            30.49008890
            2      2.39491000             5.17107381
            s-f potential
              4
            2     13.20510000           426.84667920
            2      6.60255000            37.00708285
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            p-f potential
              4
            2     10.45202000           261.19958038
            2      5.22601000            26.96249604
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            d-f potential
              4
            2      7.85110000           124.79066561
            2      3.92555000            16.30072573
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            -HG     0
            HG-ECP     3     60
            f potential
              1
            2      3.88579112            30.36499643
            s-f potential
              3
            2     12.98154870           275.73721174
            2      6.49077440            49.08921249
            2      3.88579112           -30.36499643
            p-f potential
              3
            2     10.53809580           241.54007398
            2      5.26904790            27.39659081
            2      3.88579112           -30.36499643
            d-f potential
              3
            2      8.10172051           127.86700761
            2      4.05086026            16.60831151
            2      3.88579112           -30.36499643
            -TL     0
            TL-ECP     3     60
            f potential
              4
            2      5.62639900            15.82548800
            2      5.54895200            21.10402100
            2      2.87494600             2.91512700
            2      2.82145100             3.89690300
            s-f potential
              6
            2     12.16780500           281.28466300
            2      8.29490900            62.43425100
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            p-f potential
              8
            2      7.15149200             4.63340800
            2      5.17286500             9.34175600
            2      9.89107200            72.29925300
            2      9.00339100           144.55803700
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            d-f potential
              8
            2      7.13021800            35.94303900
            2      6.92690600            53.90959300
            2      5.41757000            10.38193900
            2      5.13868100            15.58382200
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            -PB     0
            PB-ECP     3     60
            f potential
              2
            2      3.88751200            12.20989200
            2      3.81196300            16.19029100
            s-f potential
              4
            2     12.29630300           281.28549900
            2      8.63263400            62.52021700
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            p-f potential
              6
            2     10.24179000            72.27689700
            2      8.92417600           144.59108300
            2      6.58134200             4.75869300
            2      6.25540300             9.94062100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            d-f potential
              6
            2      7.75433600            35.84850700
            2      7.72028100            53.72434200
            2      4.97026400            10.11525600
            2      4.56378900            14.83373100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            -BI     0
            BI-ECP     3     60
            f potential
              2
            2      4.21454600            13.71338300
            2      4.13340000            18.19430800
            s-f potential
              4
            2     13.04309000           283.26422700
            2      8.22168200            62.47195900
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            p-f potential
              6
            2     10.46777700            72.00149900
            2      9.11890100           144.00227700
            2      6.75479100             5.00794500
            2      6.25259200             9.99155000
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            d-f potential
              6
            2      8.08147400            36.39625900
            2      7.89059500            54.59766400
            2      4.95555600             9.98429400
            2      4.70455900            14.98148500
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            -PO     0
            PO-ECP     3     60
            f potential
              4
            2      5.01327000            17.42829500
            2      4.98464000            23.38035300
            2      1.32676000             0.16339200
            2      1.52875800             0.32456600
            s-f potential
              6
            2     13.27722700           283.24470600
            2      8.39951800            62.39646100
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            p-f potential
              8
            2     10.66568200            71.99171600
            2      9.28375300           143.97187100
            2      6.87274900             4.94961500
            2      6.32615000             9.74049900
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            d-f potential
              8
            2      8.21486600            36.37838300
            2      8.00869600            54.56271500
            2      5.05522700             9.88949900
            2      4.78255300            14.69387700
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            -AT     0
            AT-ECP     3     60
            f potential
              4
            2      5.81216300            19.87019800
            2      5.75371500            26.41645200
            2      2.51347200             0.99497000
            2      2.53626100             1.49070100
            s-f potential
              7
            2     30.20083200            49.95715800
            2     13.61230600           283.21037100
            2      8.52934000            62.28105200
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            p-f potential
              8
            2     10.85406500            71.98237100
            2      9.46822900           143.90353200
            2      7.03111400             4.87175900
            2      6.14385800             8.98305900
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            d-f potential
              8
            2      8.31351500            36.36323700
            2      7.99896500            54.54897000
            2      5.17996600             9.77628500
            2      4.94222600            14.26475500
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            -RN     0
            RN-ECP     3     60
            f potential
              4
            2      6.34857100            21.79729000
            2      6.29594900            28.94680500
            2      2.88211800             1.44736500
            2      2.90804800             2.17796400
            s-f potential
              7
            2     30.15124200            49.96555100
            2     14.52124100           283.07000000
            2      8.05203800            62.00287000
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            p-f potential
              8
            2     11.00994200            71.96911900
            2      9.61762500           143.86055900
            2      7.33600800             4.71476100
            2      6.40625300             9.01306500
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            d-f potential
              8
            2      8.36922000            36.36836500
            2      8.11697500            54.55176100
            2      5.35365600             9.63448700
            2      5.09721200            14.38790200
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/wB97XD_def2SVPD/Gau-15886.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/wB97XD_def2SVPD/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=     15887.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                13-Aug-2021 
 ******************************************
 %NoSave
 %nproc=8
 Will use up to    8 processors via shared memory.
 %mem=48GB
 %chk=11_L-cysteine_conformer06_STD_wB97XD_def2SVPD
 ----------------------------------------------------------------------
 #P wB97XD/Gen Integral=UltraFineGrid SCF=(NoSymm,MaxCyc=120) Polar=ROA
  Guess=Read Geom=Check CPHF=RdFreq
 ----------------------------------------------------------------------
 1/29=2,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=-58,75=-5,116=-2/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=120,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Fri Aug 13 11:09:38 2021, MaxMem=  6442450944 cpu:               1.3 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 -----------------
 ROA calculations.
 -----------------
 Structure from the checkpoint file:  "11_L-cysteine_conformer06_STD_wB97XD_def2SVPD.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  C                                                 0.824986000000     -0.666603000000      0.347306000000
  S                                                 2.495075000000     -0.054602000000     -0.089557000000
  C                                                -0.221037000000      0.216722000000     -0.323933000000
  N                                                -0.188511000000      1.631984000000      0.059661000000
  C                                                -1.629570000000     -0.363004000000     -0.074223000000
  O                                                -1.864770000000     -1.539961000000     -0.094885000000
  O                                                -2.562752000000      0.569109000000      0.133443000000
  H                                                -0.078218000000      0.164081000000     -1.407000000000
  H                                                 0.693275000000     -0.641977000000      1.430481000000
  H                                                 0.698595000000     -1.689914000000      0.005954000000
  H                                                -2.079379000000      1.426945000000      0.123163000000
  H                                                 0.398384000000      2.178893000000     -0.555449000000
  H                                                 0.162984000000      1.752083000000      1.003071000000
  H                                                 3.176630000000     -1.096242000000      0.411704000000
 Recover connectivity data from disk.
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     14 NQM=       14 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          32          12          14          12          16          16           1           1           1
 AtmWgt=  12.0000000  31.9720718  12.0000000  14.0030740  12.0000000  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           2           0           0           0           1           1           1
 AtZEff=   3.6000000  13.6000000   3.6000000   4.5500000   3.6000000   5.6000000   5.6000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.4037610   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000  16.0000000   6.0000000   7.0000000   6.0000000   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14
 IAtWgt=           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1
 AtZEff=   1.0000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000
 Using perturbation frequencies:    0.088559
 Leave Link  101 at Fri Aug 13 11:09:38 2021, MaxMem=  6442450944 cpu:               1.0 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.824986   -0.666603    0.347306
      2         16           0        2.495075   -0.054602   -0.089557
      3          6           0       -0.221037    0.216722   -0.323933
      4          7           0       -0.188511    1.631984    0.059661
      5          6           0       -1.629570   -0.363004   -0.074223
      6          8           0       -1.864770   -1.539961   -0.094885
      7          8           0       -2.562752    0.569109    0.133443
      8          1           0       -0.078218    0.164081   -1.407000
      9          1           0        0.693275   -0.641977    1.430481
     10          1           0        0.698595   -1.689914    0.005954
     11          1           0       -2.079379    1.426945    0.123163
     12          1           0        0.398384    2.178893   -0.555449
     13          1           0        0.162984    1.752083    1.003071
     14          1           0        3.176630   -1.096242    0.411704
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.831554   0.000000
     3  C    1.524791   2.739674   0.000000
     4  N    2.528521   3.173086   1.466686   0.000000
     5  C    2.508925   4.136187   1.543503   2.464661   0.000000
     6  O    2.862355   4.605928   2.416662   3.590956   1.200406
     7  O    3.612408   5.101015   2.411845   2.602339   1.335211
     8  H    2.140888   2.899192   1.093710   2.077979   2.112062
     9  H    1.091431   2.429405   2.156687   2.797784   2.781649
    10  H    1.086122   2.431195   2.142384   3.438728   2.680946
    11  H    3.587272   4.813093   2.262293   1.903012   1.856127
    12  H    3.015593   3.098656   2.070603   1.010898   3.287159
    13  H    2.591972   3.145885   2.065368   1.013901   2.974459
    14  H    2.391436   1.341937   3.716070   4.346415   4.886033
                    6          7          8          9         10
     6  O    0.000000
     7  O    2.233269   0.000000
     8  H    2.795921   2.951258   0.000000
     9  H    3.110741   3.708200   3.048972   0.000000
    10  H    2.569727   3.969360   2.457066   1.768468   0.000000
    11  H    2.982639   0.984702   2.817955   3.698260   4.176804
    12  H    4.377655   3.440102   2.238695   3.462396   3.920838
    13  H    4.019309   3.096016   2.896268   2.489058   3.623322
    14  H    5.086181   5.982585   3.935751   2.722373   2.580259
                   11         12         13         14
    11  H    0.000000
    12  H    2.676798   0.000000
    13  H    2.430668   1.632962   0.000000
    14  H    5.837410   4.402334   4.188643   0.000000
 Stoichiometry    C3H7NO2S
 Framework group  C1[X(C3H7NO2S)]
 Deg. of freedom    36
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.85D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.824986   -0.666603    0.347306
      2         16           0        2.495075   -0.054602   -0.089557
      3          6           0       -0.221037    0.216722   -0.323933
      4          7           0       -0.188511    1.631984    0.059661
      5          6           0       -1.629570   -0.363004   -0.074223
      6          8           0       -1.864770   -1.539961   -0.094885
      7          8           0       -2.562752    0.569109    0.133443
      8          1           0       -0.078218    0.164081   -1.407000
      9          1           0        0.693275   -0.641977    1.430481
     10          1           0        0.698595   -1.689914    0.005954
     11          1           0       -2.079379    1.426945    0.123163
     12          1           0        0.398384    2.178893   -0.555449
     13          1           0        0.162984    1.752083    1.003071
     14          1           0        3.176630   -1.096242    0.411704
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.5400208           1.1872945           0.9739895
 Leave Link  202 at Fri Aug 13 11:09:39 2021, MaxMem=  6442450944 cpu:               0.2 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       8      9     10     11     12     13     14
 S 3 1.00
     Exponent=  1.3010701000D+01 Coefficients=  1.9682158000D-02
     Exponent=  1.9622572000D+00 Coefficients=  1.3796524000D-01
     Exponent=  4.4453796000D-01 Coefficients=  4.7831935000D-01
 S 1 1.00
     Exponent=  1.2194962000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.1704099050D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       1      3      5
 S 5 1.00
     Exponent=  1.2384016938D+03 Coefficients=  5.4568832082D-03
     Exponent=  1.8629004992D+02 Coefficients=  4.0638409211D-02
     Exponent=  4.2251176346D+01 Coefficients=  1.8025593888D-01
     Exponent=  1.1676557932D+01 Coefficients=  4.6315121755D-01
     Exponent=  3.5930506482D+00 Coefficients=  4.4087173314D-01
 S 1 1.00
     Exponent=  4.0245147363D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3090182668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  6.7053540256D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  9.4680970621D+00 Coefficients=  3.8387871728D-02
     Exponent=  2.0103545142D+00 Coefficients=  2.1117025112D-01
     Exponent=  5.4771004707D-01 Coefficients=  5.1328172114D-01
 P 1 1.00
     Exponent=  1.5268613795D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.1713185140D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       4
 S 5 1.00
     Exponent=  1.7128415853D+03 Coefficients= -5.3934125305D-03
     Exponent=  2.5764812677D+02 Coefficients= -4.0221581118D-02
     Exponent=  5.8458245853D+01 Coefficients= -1.7931144990D-01
     Exponent=  1.6198367905D+01 Coefficients= -4.6376317823D-01
     Exponent=  5.0052600809D+00 Coefficients= -4.4171422662D-01
 S 1 1.00
     Exponent=  5.8731856571D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.8764592253D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  9.6171241529D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.3571470233D+01 Coefficients= -4.0072398852D-02
     Exponent=  2.9257372874D+00 Coefficients= -2.1807045028D-01
     Exponent=  7.9927750754D-01 Coefficients= -5.1294466049D-01
 P 1 1.00
     Exponent=  2.1954348034D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.6697708112D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       6      7
 S 5 1.00
     Exponent=  2.2661767785D+03 Coefficients= -5.3431809926D-03
     Exponent=  3.4087010191D+02 Coefficients= -3.9890039230D-02
     Exponent=  7.7363135167D+01 Coefficients= -1.7853911985D-01
     Exponent=  2.1479644940D+01 Coefficients= -4.6427684959D-01
     Exponent=  6.6589433124D+00 Coefficients= -4.4309745172D-01
 S 1 1.00
     Exponent=  8.0975975668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  2.5530772234D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  7.6572453250D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.7721504317D+01 Coefficients=  4.3394573193D-02
     Exponent=  3.8635505440D+00 Coefficients=  2.3094120765D-01
     Exponent=  1.0480920883D+00 Coefficients=  5.1375311064D-01
 P 1 1.00
     Exponent=  2.7641544411D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  6.9002276350D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.2000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.7992024323D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       2
 S 5 1.00
     Exponent=  9.1849303010D+03 Coefficients= -2.2294387756D-03
     Exponent=  1.3815105503D+03 Coefficients= -1.6683029937D-02
     Exponent=  3.1387147580D+02 Coefficients= -7.5262436116D-02
     Exponent=  8.8053870623D+01 Coefficients= -1.9376827038D-01
     Exponent=  2.7039914905D+01 Coefficients= -1.7718020803D-01
 S 3 1.00
     Exponent=  4.5648731303D+01 Coefficients= -1.0736062573D-01
     Exponent=  4.9664522326D+00 Coefficients=  6.5066293018D-01
     Exponent=  2.0116242047D+00 Coefficients=  5.9712155354D-01
 S 1 1.00
     Exponent=  3.5661077013D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3507221477D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  4.4999823506D-02 Coefficients=  1.0000000000D+00
 P 5 1.00
     Exponent=  2.6198233439D+02 Coefficients= -9.2729929822D-03
     Exponent=  6.1306894736D+01 Coefficients= -6.6547669241D-02
     Exponent=  1.9103729887D+01 Coefficients= -2.4828595903D-01
     Exponent=  6.6567720378D+00 Coefficients= -4.8703847402D-01
     Exponent=  2.3959635161D+00 Coefficients= -3.9337850312D-01
 P 1 1.00
     Exponent=  6.1776161679D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.6993376871D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  4.1706793676D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  5.5000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0172853717D-01 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   223 symmetry adapted cartesian basis functions of A   symmetry.
 There are   209 symmetry adapted basis functions of A   symmetry.
   209 basis functions,   315 primitive gaussians,   223 cartesian basis functions
    32 alpha electrons       32 beta electrons
       nuclear repulsion energy       375.3095290542 Hartrees.
 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 HFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.222036 cShort=  0.000000 cLong=  0.777964
 DFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.000000 cShort=  0.000000 cLong=  1.000000
 NAtoms=   14 NActive=   14 NUniq=   14 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D2 Dispersion energy=       -0.0067673598 Hartrees.
 Nuclear repulsion after empirical dispersion term =      375.3027616944 Hartrees.
 Leave Link  301 at Fri Aug 13 11:09:40 2021, MaxMem=  6442450944 cpu:               6.9 elap:               0.9
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   209 RedAO= T EigKep=  6.07D-05  NBF=   209
 NBsUse=   209 1.00D-06 EigRej= -1.00D+00 NBFU=   209
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   223   223   223   223   223 MxSgAt=    14 MxSgA2=    14.
 Leave Link  302 at Fri Aug 13 11:09:40 2021, MaxMem=  6442450944 cpu:               2.4 elap:               0.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Fri Aug 13 11:09:40 2021, MaxMem=  6442450944 cpu:               0.5 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "11_L-cysteine_conformer06_STD_wB97XD_def2SVPD.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Fri Aug 13 11:09:41 2021, MaxMem=  6442450944 cpu:               2.1 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=  6442450944 LenX=  6442347460 LenY=  6442297290
 Requested convergence on RMS density matrix=1.00D-08 within 120 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -721.498026437260    
 DIIS: error= 3.39D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -721.498026437260     IErMin= 1 ErrMin= 3.39D-03
 ErrMax= 3.39D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-02 BMatP= 1.16D-02
 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.39D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.394 Goal=   None    Shift=    0.000
 GapD=    0.394 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=4.44D-03 MaxDP=9.42D-02              OVMax= 1.52D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.44D-03    CP:  9.95D-01
 E= -721.507618233816     Delta-E=       -0.009591796556 Rises=F Damp=F
 DIIS: error= 7.57D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -721.507618233816     IErMin= 2 ErrMin= 7.57D-04
 ErrMax= 7.57D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-04 BMatP= 1.16D-02
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.57D-03
 Coeff-Com: -0.437D-02 0.100D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.434D-02 0.100D+01
 Gap=     0.387 Goal=   None    Shift=    0.000
 RMSDP=7.83D-04 MaxDP=2.13D-02 DE=-9.59D-03 OVMax= 6.05D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.24D-04    CP:  9.92D-01  1.15D+00
 E= -721.507994350147     Delta-E=       -0.000376116331 Rises=F Damp=F
 DIIS: error= 7.09D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -721.507994350147     IErMin= 3 ErrMin= 7.09D-04
 ErrMax= 7.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-04 BMatP= 4.06D-04
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.09D-03
 Coeff-Com: -0.464D-01 0.463D+00 0.583D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.461D-01 0.460D+00 0.586D+00
 Gap=     0.388 Goal=   None    Shift=    0.000
 RMSDP=1.35D-04 MaxDP=3.72D-03 DE=-3.76D-04 OVMax= 2.74D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.23D-05    CP:  9.92D-01  1.17D+00  9.99D-01
 E= -721.508197873168     Delta-E=       -0.000203523020 Rises=F Damp=F
 DIIS: error= 1.06D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -721.508197873168     IErMin= 4 ErrMin= 1.06D-04
 ErrMax= 1.06D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-06 BMatP= 2.89D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03
 Coeff-Com: -0.145D-01 0.770D-01 0.172D+00 0.766D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.145D-01 0.769D-01 0.172D+00 0.766D+00
 Gap=     0.387 Goal=   None    Shift=    0.000
 RMSDP=6.08D-05 MaxDP=1.94D-03 DE=-2.04D-04 OVMax= 8.99D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.61D-05    CP:  9.91D-01  1.18D+00  1.07D+00  1.13D+00
 E= -721.508207324423     Delta-E=       -0.000009451256 Rises=F Damp=F
 DIIS: error= 5.85D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -721.508207324423     IErMin= 5 ErrMin= 5.85D-05
 ErrMax= 5.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-06 BMatP= 9.88D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.146D-02-0.387D-01-0.325D-01 0.286D+00 0.784D+00
 Coeff:      0.146D-02-0.387D-01-0.325D-01 0.286D+00 0.784D+00
 Gap=     0.387 Goal=   None    Shift=    0.000
 RMSDP=2.06D-05 MaxDP=5.53D-04 DE=-9.45D-06 OVMax= 4.72D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.21D-05    CP:  9.91D-01  1.18D+00  1.10D+00  1.20D+00  1.05D+00
 E= -721.508209347318     Delta-E=       -0.000002022894 Rises=F Damp=F
 DIIS: error= 1.26D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -721.508209347318     IErMin= 6 ErrMin= 1.26D-05
 ErrMax= 1.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.84D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-02-0.186D-01-0.203D-01 0.701D-01 0.298D+00 0.670D+00
 Coeff:      0.127D-02-0.186D-01-0.203D-01 0.701D-01 0.298D+00 0.670D+00
 Gap=     0.387 Goal=   None    Shift=    0.000
 RMSDP=4.87D-06 MaxDP=2.63D-04 DE=-2.02D-06 OVMax= 1.39D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.71D-06    CP:  9.91D-01  1.18D+00  1.10D+00  1.21D+00  1.11D+00
                    CP:  1.09D+00
 E= -721.508209496222     Delta-E=       -0.000000148905 Rises=F Damp=F
 DIIS: error= 6.06D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -721.508209496222     IErMin= 7 ErrMin= 6.06D-06
 ErrMax= 6.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-08 BMatP= 1.34D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.272D-03-0.120D-02-0.228D-02-0.190D-01-0.118D-01 0.257D+00
 Coeff-Com:  0.777D+00
 Coeff:      0.272D-03-0.120D-02-0.228D-02-0.190D-01-0.118D-01 0.257D+00
 Coeff:      0.777D+00
 Gap=     0.387 Goal=   None    Shift=    0.000
 RMSDP=2.22D-06 MaxDP=1.28D-04 DE=-1.49D-07 OVMax= 8.24D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.34D-06    CP:  9.91D-01  1.18D+00  1.10D+00  1.21D+00  1.13D+00
                    CP:  1.21D+00  1.17D+00
 E= -721.508209523434     Delta-E=       -0.000000027212 Rises=F Damp=F
 DIIS: error= 3.14D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -721.508209523434     IErMin= 8 ErrMin= 3.14D-06
 ErrMax= 3.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-09 BMatP= 2.11D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.340D-04 0.209D-02 0.197D-02-0.201D-01-0.508D-01 0.207D-01
 Coeff-Com:  0.395D+00 0.651D+00
 Coeff:     -0.340D-04 0.209D-02 0.197D-02-0.201D-01-0.508D-01 0.207D-01
 Coeff:      0.395D+00 0.651D+00
 Gap=     0.387 Goal=   None    Shift=    0.000
 RMSDP=9.22D-07 MaxDP=5.87D-05 DE=-2.72D-08 OVMax= 3.25D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.76D-07    CP:  9.91D-01  1.18D+00  1.10D+00  1.21D+00  1.13D+00
                    CP:  1.25D+00  1.26D+00  1.13D+00
 E= -721.508209529198     Delta-E=       -0.000000005763 Rises=F Damp=F
 DIIS: error= 5.29D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -721.508209529198     IErMin= 9 ErrMin= 5.29D-07
 ErrMax= 5.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-10 BMatP= 5.51D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.426D-04 0.877D-03 0.957D-03-0.540D-02-0.169D-01-0.235D-01
 Coeff-Com:  0.501D-01 0.210D+00 0.784D+00
 Coeff:     -0.426D-04 0.877D-03 0.957D-03-0.540D-02-0.169D-01-0.235D-01
 Coeff:      0.501D-01 0.210D+00 0.784D+00
 Gap=     0.387 Goal=   None    Shift=    0.000
 RMSDP=4.25D-07 MaxDP=3.63D-05 DE=-5.76D-09 OVMax= 1.12D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.82D-07    CP:  9.91D-01  1.18D+00  1.10D+00  1.21D+00  1.14D+00
                    CP:  1.26D+00  1.32D+00  1.28D+00  1.21D+00
 E= -721.508209529650     Delta-E=       -0.000000000453 Rises=F Damp=F
 DIIS: error= 1.59D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -721.508209529650     IErMin=10 ErrMin= 1.59D-07
 ErrMax= 1.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-11 BMatP= 2.78D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-04 0.315D-04 0.547D-04 0.739D-03 0.118D-02-0.804D-02
 Coeff-Com: -0.285D-01-0.208D-01 0.202D+00 0.853D+00
 Coeff:     -0.105D-04 0.315D-04 0.547D-04 0.739D-03 0.118D-02-0.804D-02
 Coeff:     -0.285D-01-0.208D-01 0.202D+00 0.853D+00
 Gap=     0.387 Goal=   None    Shift=    0.000
 RMSDP=1.38D-07 MaxDP=8.86D-06 DE=-4.53D-10 OVMax= 3.69D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.73D-08    CP:  9.91D-01  1.18D+00  1.10D+00  1.21D+00  1.14D+00
                    CP:  1.26D+00  1.33D+00  1.34D+00  1.32D+00  1.07D+00
 E= -721.508209529684     Delta-E=       -0.000000000034 Rises=F Damp=F
 DIIS: error= 4.07D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -721.508209529684     IErMin=11 ErrMin= 4.07D-08
 ErrMax= 4.07D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-12 BMatP= 2.46D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.274D-05-0.822D-04-0.939D-04 0.659D-03 0.185D-02 0.618D-03
 Coeff-Com: -0.960D-02-0.222D-01-0.284D-01 0.148D+00 0.909D+00
 Coeff:      0.274D-05-0.822D-04-0.939D-04 0.659D-03 0.185D-02 0.618D-03
 Coeff:     -0.960D-02-0.222D-01-0.284D-01 0.148D+00 0.909D+00
 Gap=     0.387 Goal=   None    Shift=    0.000
 RMSDP=4.06D-08 MaxDP=3.05D-06 DE=-3.37D-11 OVMax= 1.34D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.67D-08    CP:  9.91D-01  1.18D+00  1.10D+00  1.21D+00  1.13D+00
                    CP:  1.26D+00  1.33D+00  1.36D+00  1.35D+00  1.15D+00
                    CP:  1.22D+00
 E= -721.508209529683     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 2.11D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -721.508209529684     IErMin=12 ErrMin= 2.11D-08
 ErrMax= 2.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-13 BMatP= 1.67D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.163D-05-0.247D-04-0.305D-04 0.118D-03 0.388D-03 0.888D-03
 Coeff-Com:  0.121D-03-0.422D-02-0.284D-01-0.454D-01 0.286D+00 0.791D+00
 Coeff:      0.163D-05-0.247D-04-0.305D-04 0.118D-03 0.388D-03 0.888D-03
 Coeff:      0.121D-03-0.422D-02-0.284D-01-0.454D-01 0.286D+00 0.791D+00
 Gap=     0.387 Goal=   None    Shift=    0.000
 RMSDP=8.91D-09 MaxDP=2.98D-07 DE= 4.55D-13 OVMax= 5.13D-07

 SCF Done:  E(RwB97XD) =  -721.508209530     A.U. after   12 cycles
            NFock= 12  Conv=0.89D-08     -V/T= 2.0059
 KE= 7.172470837306D+02 PE=-2.452136998850D+03 EE= 6.380789438957D+02
 Leave Link  502 at Fri Aug 13 11:10:33 2021, MaxMem=  6442450944 cpu:             414.2 elap:              52.0
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   209
 NBasis=   209 NAE=    32 NBE=    32 NFC=     0 NFV=     0
 NROrb=    209 NOA=    32 NOB=    32 NVA=   177 NVB=   177

 **** Warning!!: The largest alpha MO coefficient is  0.29580646D+02

 Leave Link  801 at Fri Aug 13 11:10:33 2021, MaxMem=  6442450944 cpu:               0.4 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
         4257 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=    6442450944 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.088559
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          14
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 9.44D-14 8.33D-09 XBig12= 1.00D+00 1.88D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 9.44D-14 8.33D-09 XBig12= 1.98D-01 9.75D-02.
     11 vectors produced by pass  2 Test12= 9.44D-14 8.33D-09 XBig12= 2.57D-02 2.81D-02.
     11 vectors produced by pass  3 Test12= 9.44D-14 8.33D-09 XBig12= 2.62D-03 8.89D-03.
     11 vectors produced by pass  4 Test12= 9.44D-14 8.33D-09 XBig12= 1.07D-04 1.81D-03.
     11 vectors produced by pass  5 Test12= 9.44D-14 8.33D-09 XBig12= 3.77D-06 2.95D-04.
     11 vectors produced by pass  6 Test12= 9.44D-14 8.33D-09 XBig12= 1.47D-07 5.33D-05.
     11 vectors produced by pass  7 Test12= 9.44D-14 8.33D-09 XBig12= 2.89D-09 7.42D-06.
     11 vectors produced by pass  8 Test12= 9.44D-14 8.33D-09 XBig12= 5.33D-11 1.18D-06.
     10 vectors produced by pass  9 Test12= 9.44D-14 8.33D-09 XBig12= 6.53D-13 9.41D-08.
      3 vectors produced by pass 10 Test12= 9.44D-14 8.33D-09 XBig12= 8.40D-15 1.44D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 4.26D-14
 Solved reduced A of dimension   112 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.088559:
                1             2             3 
      1  0.902130D+02
      2 -0.411228D+00  0.757825D+02
      3 -0.985771D+00  0.389571D+00  0.601607D+02
 Isotropic polarizability for W=    0.088559       75.39 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.088559:
                 1             2             3 
      1   0.895601D+02 -0.406461D+01  0.232784D+01
      2  -0.522268D+02 -0.740348D+00 -0.271483D+00
      3  -0.373333D+02  0.480496D+01 -0.205635D+01
      4  -0.792587D+01  0.146740D+02 -0.363924D+01
      5   0.613531D+01 -0.507969D+01  0.628247D+02
      6  -0.146314D+01  0.263678D+01  0.292125D+01
 Dipole-magnetic dipole polarizability for W=    0.088559:
                 1             2             3 
      1   0.269325D+00 -0.301970D+01 -0.160375D+01
      2   0.361128D+01 -0.775050D+00  0.326911D+02
      3   0.572066D+01 -0.107120D+02  0.114252D+01
 DQ contribution to OR G for W=    0.088559:
                 1             2             3 
      1  -0.144045D+01  0.290826D+01  0.188371D+01
      2  -0.380747D+01 -0.217610D+01  0.100158D+03
      3  -0.386126D+01 -0.669008D+02  0.361654D+01
 Optical Rotation G' tensor for W=    0.088559:
                 1             2             3 
      1  -0.176375D+00 -0.260298D+00 -0.127642D+01
      2  -0.260298D+00  0.161899D+00 -0.133764D+01
      3  -0.127642D+01 -0.133764D+01  0.651274D+00
 OR G Eigenvalues:    -1.7186     0.2485     2.1069  Iso=    -0.2123
 Eigenvectors:
   (1)   0.595348   0.518818   0.613505
   (2)   0.706412  -0.701793  -0.092027
   (3)  -0.382808  -0.488175   0.784310
 w=    0.088559 a.u., Optical Rotation Beta=     -0.2123 au.
 Molar Mass =    121.1538 grams/mole, [Alpha] ( 5145.0 A) =      -88.84 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=   21945 ScalPx= 6.47D+01
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21945 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 1.14D+03
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 1.57D-14 2.78D-09 XBig12= 1.00D+00 4.81D-01.
     30 vectors produced by pass  1 Test12= 1.57D-14 2.78D-09 XBig12= 8.88D-02 4.13D-02.
     30 vectors produced by pass  2 Test12= 1.57D-14 2.78D-09 XBig12= 1.49D-03 5.45D-03.
     30 vectors produced by pass  3 Test12= 1.57D-14 2.78D-09 XBig12= 1.92D-05 5.48D-04.
     30 vectors produced by pass  4 Test12= 1.57D-14 2.78D-09 XBig12= 2.38D-07 5.98D-05.
     30 vectors produced by pass  5 Test12= 1.57D-14 2.78D-09 XBig12= 1.81D-09 4.10D-06.
     30 vectors produced by pass  6 Test12= 1.57D-14 2.78D-09 XBig12= 1.10D-11 3.68D-07.
     30 vectors produced by pass  7 Test12= 1.57D-14 2.78D-09 XBig12= 6.07D-14 2.63D-08.
      1 vectors produced by pass  8 Test12= 1.57D-14 2.78D-09 XBig12= 7.18D-16 3.79D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.67D-15
 Solved reduced A of dimension   241 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21945 ScalPx= 2.98D+03
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21945 ScalPx= 2.98D+03
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21945 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 1.84D+03
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.902130D+02 -0.411228D+00 -0.985771D+00
      2  -0.411228D+00  0.757825D+02  0.389571D+00
      3  -0.985771D+00  0.389571D+00  0.601607D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.269325D+00 -0.301970D+01 -0.160375D+01
      2   0.361128D+01 -0.775050D+00  0.326911D+02
      3   0.572066D+01 -0.107120D+02  0.114252D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.895601D+02 -0.406461D+01  0.232784D+01
      2  -0.522268D+02 -0.740348D+00 -0.271483D+00
      3  -0.373333D+02  0.480496D+01 -0.205635D+01
      4  -0.792587D+01  0.146740D+02 -0.363924D+01
      5   0.613531D+01 -0.507969D+01  0.628247D+02
      6  -0.146314D+01  0.263678D+01  0.292125D+01
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.968718D+01 -0.324606D+01  0.160305D+01 -0.422057D+01  0.859248D+00
      2  -0.324606D+01  0.767781D-01 -0.520154D+00  0.859248D+00  0.264881D+01
      3   0.160305D+01 -0.520154D+00 -0.781334D+00  0.799122D+00  0.108029D+01
                 6             7             8             9            10 
      1   0.799122D+00  0.241068D+01  0.499685D+00  0.196329D+01  0.109816D+02
      2   0.108029D+01  0.499685D+00  0.212988D+01  0.956090D+00  0.544670D+01
      3  -0.334787D+00  0.196329D+01  0.956090D+00 -0.549195D+01 -0.287255D+01
                11            12            13            14            15 
      1   0.544670D+01 -0.287255D+01  0.848448D+01  0.325133D+00  0.838744D+00
      2  -0.357434D+00  0.105585D+01  0.325133D+00  0.572862D+01 -0.278433D+01
      3   0.105585D+01  0.167395D+01  0.838744D+00 -0.278433D+01  0.181977D+01
                16            17            18            19            20 
      1  -0.425918D+01  0.789312D+00  0.291267D+01  0.333575D+01  0.268293D+01
      2   0.789312D+00 -0.313944D+01  0.934175D+00  0.268293D+01 -0.120160D+01
      3   0.291267D+01  0.934175D+00 -0.124325D+01 -0.465417D+00  0.439168D+00
                21            22            23            24            25 
      1  -0.465417D+00  0.386806D+01  0.265633D+00  0.116102D+00 -0.118230D+01
      2   0.439168D+00  0.265633D+00 -0.247322D+01 -0.579467D+00  0.879439D+00
      3  -0.669071D+00  0.116102D+00 -0.579467D+00  0.596933D+00 -0.545393D+00
                26            27            28            29            30 
      1   0.879439D+00 -0.545393D+00 -0.127261D+01 -0.142120D+01  0.634668D+00
      2  -0.101797D+01 -0.489359D-01 -0.142120D+01 -0.181153D+01  0.135899D+00
      3  -0.489359D-01  0.559857D+01  0.634668D+00  0.135899D+00 -0.181918D+01
                31            32            33            34            35 
      1  -0.111822D+01 -0.205660D+01  0.323807D+00  0.876947D+00  0.341423D+00
      2  -0.205660D+01  0.399128D+01  0.825679D+00  0.341423D+00  0.892654D+00
      3   0.323807D+00  0.825679D+00 -0.975642D+00 -0.203990D+01 -0.931270D+00
                36            37            38            39            40 
      1  -0.203990D+01 -0.300791D+01 -0.200952D+01 -0.924177D-01 -0.104926D+01
      2  -0.931270D+00 -0.200952D+01  0.151898D+01  0.815616D-01  0.261052D+01
      3  -0.276795D+01 -0.924177D-01  0.815616D-01 -0.297073D+00  0.196323D+00
                41            42            43            44            45 
      1   0.261052D+01  0.196323D+00  0.793723D+00  0.261252D+00 -0.256364D+00
      2   0.621007D+01  0.195428D+00  0.261252D+00  0.639906D+00  0.374324D+00
      3   0.195428D+00  0.527332D+00 -0.256364D+00  0.374324D+00 -0.351082D+00
                46            47            48            49            50 
      1  -0.229509D+01 -0.318950D+01 -0.168418D+00 -0.468337D+01 -0.309702D+01
      2  -0.318950D+01 -0.269366D+01 -0.187402D+00 -0.309702D+01 -0.129464D+02
      3  -0.168418D+00 -0.187402D+00 -0.299353D+00 -0.179708D+00 -0.336885D+00
                51            52            53            54            55 
      1  -0.179708D+00 -0.391986D+00 -0.105534D+00 -0.113388D+01 -0.825816D+01
      2  -0.336885D+00 -0.105534D+00 -0.168760D+00 -0.306737D+01  0.187802D+01
      3  -0.250396D+01 -0.113388D+01 -0.306737D+01 -0.207169D+00  0.531318D+00
                56            57            58            59            60 
      1   0.187802D+01  0.531318D+00 -0.180873D+01 -0.383156D+01 -0.449333D-01
      2  -0.256653D+01 -0.160062D+00 -0.383156D+01 -0.803353D+00  0.839296D-01
      3  -0.160062D+00 -0.904773D+00 -0.449333D-01  0.839296D-01  0.490354D+00
                61            62            63            64            65 
      1   0.928833D+00 -0.235104D+00 -0.179424D+01  0.671806D+00 -0.576555D+00
      2  -0.235104D+00 -0.133247D-02  0.115513D+01 -0.576555D+00  0.326913D+00
      3  -0.179424D+01  0.115513D+01  0.751089D+00 -0.817249D+00 -0.102722D+00
                66            67            68            69            70 
      1  -0.817249D+00 -0.997646D+00  0.132570D+00  0.593632D-01 -0.213542D+01
      2  -0.102722D+00  0.132570D+00  0.479447D+00 -0.949878D+00 -0.129106D+00
      3   0.710991D+00  0.593632D-01 -0.949878D+00 -0.310007D+00  0.126653D-01
                71            72            73            74            75 
      1  -0.129106D+00  0.126653D-01 -0.220746D+00  0.164301D+00  0.931386D+00
      2  -0.138467D+01  0.128336D+00  0.164301D+00 -0.111322D+00  0.207581D+00
      3   0.128336D+00 -0.732254D+01  0.931386D+00  0.207581D+00 -0.637684D+00
                76            77            78            79            80 
      1   0.938275D+00 -0.433051D+00 -0.409828D-02  0.299962D+01  0.217933D+00
      2  -0.433051D+00 -0.598422D+00  0.897915D+00  0.217933D+00  0.113939D+01
      3  -0.409828D-02  0.897915D+00  0.168495D+00 -0.174151D+01 -0.136734D+01
                81            82            83            84            85 
      1  -0.174151D+01 -0.307649D+00 -0.486795D+00 -0.439966D+00 -0.217991D+01
      2  -0.136734D+01 -0.486795D+00 -0.138618D+00  0.906116D-01 -0.991236D+00
      3   0.720566D+01 -0.439966D+00  0.906116D-01  0.619546D-01 -0.627811D-01
                86            87            88            89            90 
      1  -0.991236D+00 -0.627811D-01 -0.169056D+01 -0.244747D+00 -0.399775D+00
      2  -0.684814D+01 -0.432469D+00 -0.244747D+00 -0.142315D+01 -0.104431D+01
      3  -0.432469D+00 -0.889129D+00 -0.399775D+00 -0.104431D+01 -0.114256D+00
                91            92            93            94            95 
      1   0.205131D+01  0.178041D+01 -0.169673D+00  0.482991D+01 -0.553521D-01
      2   0.178041D+01  0.521283D+00  0.542453D-01 -0.553521D-01  0.455128D+01
      3  -0.169673D+00  0.542453D-01 -0.354617D+00 -0.169540D+00  0.228261D+00
                96            97            98            99           100 
      1  -0.169540D+00 -0.199761D+00 -0.968523D-01 -0.643017D+00  0.182064D+01
      2   0.228261D+00 -0.968523D-01  0.510665D-01  0.541746D+00  0.171410D+01
      3   0.869662D+00 -0.643017D+00  0.541746D+00  0.131363D+00 -0.807642D+00
               101           102           103           104           105 
      1   0.171410D+01 -0.807642D+00  0.218936D+01  0.179237D+01 -0.728253D+00
      2   0.264038D+01 -0.861751D+00  0.179237D+01  0.374645D+01 -0.109306D+01
      3  -0.861751D+00  0.993013D+00 -0.728253D+00 -0.109306D+01  0.133619D+01
               106           107           108           109           110 
      1  -0.199752D+01 -0.100889D+01  0.106438D+01  0.339186D+00  0.549468D+00
      2  -0.100889D+01 -0.229418D+01  0.156102D+01  0.549468D+00  0.874919D+00
      3   0.106438D+01  0.156102D+01 -0.174523D+01  0.710804D+00  0.663120D+00
               111           112           113           114           115 
      1   0.710804D+00  0.527946D+00  0.396171D+00  0.347796D+00  0.180604D+01
      2   0.663120D+00  0.396171D+00  0.121421D+01  0.767068D+00  0.341466D+00
      3   0.112547D+01  0.347796D+00  0.767068D+00  0.814951D+00  0.131132D+01
               116           117           118           119           120 
      1   0.341466D+00  0.131132D+01  0.584902D+01 -0.328629D+01  0.142210D+01
      2   0.216055D+01  0.173884D+01 -0.328629D+01  0.292144D+01 -0.895945D+00
      3   0.173884D+01  0.502423D+01  0.142210D+01 -0.895945D+00  0.119770D+01
               121           122           123           124           125 
      1  -0.478033D+01  0.408318D+01 -0.149194D+01  0.204089D+01 -0.151028D+01
      2   0.408318D+01 -0.490064D+01  0.209751D+01 -0.151028D+01  0.241607D+01
      3  -0.149194D+01  0.209751D+01 -0.161016D+01  0.128976D+01 -0.930436D+00
               126 
      1   0.128976D+01
      2  -0.930436D+00
      3   0.532531D+00
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.105863D+01 -0.124366D+01  0.519560D+00  0.411077D+00  0.486065D+01
      2   0.612926D+01 -0.127587D+01 -0.235837D+01  0.188465D+01 -0.152528D+00
      3   0.650125D+01  0.341107D+01  0.640958D+00  0.124280D+02 -0.295028D+01
                 6             7             8             9            10 
      1  -0.292637D+01  0.461242D+01  0.372688D+01 -0.439682D+01 -0.331633D-01
      2  -0.108600D+01 -0.787290D+01 -0.620215D+00 -0.203811D+01 -0.116286D+02
      3  -0.286772D+01 -0.271712D+01 -0.261735D+01 -0.306397D+01 -0.202824D+02
                11            12            13            14            15 
      1   0.160660D+01  0.457274D+00  0.115072D+01  0.880126D+00 -0.595671D+01
      2   0.242157D+01  0.835895D+01  0.548254D+00 -0.800532D+01  0.595485D+01
      3  -0.269307D+01 -0.131968D+01  0.167065D+02 -0.193375D+02  0.758168D+01
                16            17            18            19            20 
      1  -0.303873D+00  0.987909D+01 -0.161170D+01 -0.203307D+01  0.573093D+00
      2  -0.103602D+02  0.349203D+01 -0.205891D+01  0.726114D+00 -0.717509D+00
      3  -0.785086D-01  0.891220D+01 -0.338998D+01  0.154701D+01 -0.612736D+01
                21            22            23            24            25 
      1  -0.793815D+00  0.323123D+00  0.383203D+00 -0.550887D+00 -0.212747D+01
      2   0.301744D+01  0.172694D+01 -0.122287D+01  0.325640D+01 -0.294710D+01
      3   0.690174D+00 -0.176137D+01 -0.237123D+01  0.207764D+00  0.108176D+00
                26            27            28            29            30 
      1   0.418033D+01 -0.160311D+00 -0.138531D+01 -0.132883D+01  0.551712D+01
      2  -0.664894D-02 -0.419200D+01 -0.688346D-01  0.110637D+01  0.552227D+01
      3   0.184081D+01  0.441712D+00 -0.284436D+01 -0.117055D+02  0.814244D+00
                31            32            33            34            35 
      1  -0.259101D+01 -0.391344D+01 -0.217198D+01  0.536057D+01  0.687201D+01
      2  -0.252398D-01  0.254415D+00 -0.124014D+01 -0.217704D+01 -0.381831D-01
      3   0.119400D+01  0.336167D+00  0.167593D+01  0.232230D+01  0.189564D+01
                36            37            38            39            40 
      1   0.513465D+01  0.110783D+01  0.762266D+00  0.370767D+00  0.165860D+01
      2   0.228120D+01 -0.362106D+01 -0.224887D+00 -0.662018D+01  0.167854D+00
      3  -0.616650D+01 -0.666561D+01  0.174544D+01 -0.503734D-01  0.793683D+00
                41            42            43            44            45 
      1  -0.645723D+00  0.927688D+01  0.897767D-01  0.918027D+01  0.796039D+00
      2   0.117421D+01 -0.265218D+01 -0.185055D+02 -0.175046D+01  0.346623D+01
      3   0.128189D+02 -0.101545D+01  0.767238D+00 -0.183218D+01  0.112279D+01
                46            47            48            49            50 
      1   0.129242D+00  0.221709D+00 -0.295812D+01  0.670026D-01  0.121704D+01
      2   0.260872D+00  0.449030D+00  0.587256D+01 -0.186033D+01 -0.382507D+00
      3  -0.119106D+01 -0.654654D+01 -0.418931D+00  0.991012D+01 -0.236463D+02
                51            52            53            54            55 
      1  -0.111491D+02 -0.550553D+00  0.950052D+00 -0.101335D+00 -0.101522D+01
      2   0.591088D+01  0.292672D+01  0.574496D+01 -0.285289D+00  0.480170D-03
      3  -0.374716D-01 -0.101244D+01  0.340598D-01 -0.561549D+01 -0.518625D+01
                56            57            58            59            60 
      1  -0.911018D+00  0.273258D+01 -0.396603D+00 -0.683409D+00 -0.377600D+01
      2   0.771745D+00  0.929632D+01  0.143745D+01 -0.954962D-01 -0.143172D+01
      3  -0.167895D+02 -0.408168D+00 -0.125190D+02 -0.870637D+01  0.176790D+00
                61            62            63            64            65 
      1   0.661975D+00  0.207688D+01 -0.536672D+00  0.431308D+00 -0.702395D+00
      2   0.633972D+01 -0.153588D+01 -0.276528D+01  0.227831D+01 -0.319204D+00
      3   0.182414D+00  0.158456D+01  0.225254D+01  0.175103D+00 -0.215439D+00
                66            67            68            69            70 
      1   0.103330D+00 -0.341967D+00 -0.393909D+00 -0.192806D+00  0.295743D+00
      2   0.446629D-01 -0.536892D+00  0.745513D+00 -0.314068D+00 -0.345817D+01
      3  -0.306674D+00  0.172707D+01  0.769435D-01 -0.113242D+00 -0.939985D-02
                71            72            73            74            75 
      1   0.258573D+01  0.953823D+00  0.968803D+00 -0.923831D+00 -0.104564D+01
      2   0.397341D-01  0.234703D+01  0.186568D+01  0.567162D+00  0.196286D+01
      3  -0.548580D+00  0.414615D+00  0.107434D+01 -0.172362D+01 -0.125840D+01
                76            77            78            79            80 
      1  -0.682975D+00  0.653468D-01 -0.100048D+00 -0.195671D+01  0.149250D+01
      2   0.738145D-02  0.110990D+01  0.433854D+00 -0.412762D+01 -0.369103D+00
      3  -0.798660D-01  0.240409D+00 -0.574660D+00 -0.334323D+01 -0.619892D+00
                81            82            83            84            85 
      1   0.589406D+01 -0.979014D+00 -0.313098D+00 -0.788185D+00 -0.692636D+00
      2   0.417937D+01 -0.113906D-01  0.659901D+00  0.169065D+01  0.879982D+00
      3   0.295127D+01  0.231281D+01 -0.192681D+00 -0.227868D-01  0.536432D+01
                86            87            88            89            90 
      1  -0.337488D+01 -0.278612D+01 -0.909419D+00 -0.104722D+01 -0.198654D+00
      2   0.116561D+01 -0.468036D+00 -0.723124D+00 -0.297782D+00 -0.594893D+00
      3   0.607938D+01  0.864180D+00  0.228367D+01  0.155772D+01  0.137880D+01
                91            92            93            94            95 
      1   0.808852D+00  0.721205D+00  0.746248D+00  0.536489D+00  0.953051D+00
      2  -0.639863D+00 -0.672095D+00 -0.149862D+01 -0.541396D+00 -0.980456D+00
      3   0.849347D+01  0.927489D+01 -0.723917D-02  0.120906D+02  0.169275D+02
                96            97            98            99           100 
      1  -0.108318D+01  0.923458D+00  0.102215D+01  0.134017D+00  0.209259D+01
      2  -0.246962D+01 -0.179440D+01 -0.175716D+01 -0.549025D-01  0.141057D+01
      3   0.620212D+00 -0.476726D+00 -0.397558D+00  0.611485D-01  0.625813D+01
               101           102           103           104           105 
      1   0.176293D+01 -0.322859D+01  0.193333D+01  0.245513D+01 -0.307581D+01
      2  -0.166744D+00 -0.160535D+00  0.299925D+00  0.669886D+00  0.439676D+00
      3   0.339738D+01 -0.210078D+01  0.673183D+01  0.401888D+01 -0.246828D+01
               106           107           108           109           110 
      1  -0.299002D+01 -0.212419D+01  0.346645D+01 -0.152664D+01 -0.478939D+00
      2  -0.191850D+01 -0.207412D-01 -0.147526D+00 -0.176041D+01  0.255581D+00
      3  -0.575439D+01 -0.299009D+01  0.321421D+01  0.232306D+01  0.612083D+00
               111           112           113           114           115 
      1  -0.314294D+01 -0.328251D+00 -0.168650D+01 -0.204836D+01 -0.358588D+01
      2  -0.609968D+00  0.370389D-01 -0.529840D+00  0.263592D+00 -0.291144D+01
      3   0.137261D+01  0.185513D+01  0.826117D+00  0.987076D+00  0.427035D+01
               116           117           118           119           120 
      1  -0.176464D+01 -0.103041D+02  0.375174D+00  0.253966D+00  0.151043D+01
      2  -0.396025D+00 -0.193829D+01  0.456707D+01 -0.265944D+01  0.556213D+01
      3   0.129481D+01  0.430017D+01  0.768982D+01 -0.103365D+02  0.217952D+01
               121           122           123           124           125 
      1  -0.555137D+00 -0.312287D+00 -0.353971D+01  0.274723D+00  0.859480D+00
      2  -0.402561D+01  0.624948D+01 -0.659748D+01  0.242746D+01 -0.227895D+01
      3  -0.933887D+01  0.154818D+02 -0.553020D+01  0.345766D+01 -0.811413D+01
               126 
      1   0.112609D+01
      2   0.229475D+01
      3   0.209869D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.458979D+02 -0.655589D+01  0.334751D+01 -0.127096D+02  0.814175D+01
      2   0.255165D+02  0.330322D+01 -0.352654D+01  0.725369D+01 -0.114561D+02
      3   0.203814D+02  0.325267D+01  0.179027D+00  0.545590D+01  0.331433D+01
      4  -0.634673D+01 -0.638797D+01 -0.228012D+01  0.613067D+01  0.184118D+01
      5   0.795498D+01 -0.166344D+01 -0.107624D+02  0.491578D+01  0.137320D+01
      6  -0.318455D+01  0.213293D+01 -0.142641D+01  0.950059D+00 -0.409194D+01
                 6             7             8             9            10 
      1   0.678336D+01  0.677772D+01  0.581251D+01  0.153397D+02  0.699814D+02
      2  -0.600503D+01 -0.729057D+01 -0.576145D+01 -0.195963D+01 -0.409751D+02
      3  -0.778334D+00  0.512847D+00 -0.510615D-01 -0.133801D+02 -0.290063D+02
      4   0.969793D+00  0.320604D+01  0.529371D+01  0.121233D+01  0.282542D+02
      5  -0.398641D+01  0.778116D+01  0.198806D+01 -0.370797D+01 -0.174964D+02
      6   0.272839D+01 -0.266444D+01  0.146159D+01  0.537974D+01  0.443944D+01
                11            12            13            14            15 
      1   0.271008D+02 -0.158835D+02  0.384682D+02 -0.101176D+02  0.117348D+00
      2  -0.136042D+02  0.619634D+01 -0.197368D+02  0.127047D+02  0.290159D+01
      3  -0.134966D+02  0.968712D+01 -0.187313D+02 -0.258707D+01 -0.301894D+01
      4   0.788490D+01  0.807293D+01  0.994502D+01  0.301257D+02 -0.159560D+02
      5   0.712910D+01  0.232674D+02  0.669690D+01 -0.153636D+02  0.105268D+02
      6  -0.187415D+01  0.478878D+00 -0.382875D+01  0.796871D+01  0.147604D+02
                16            17            18            19            20 
      1  -0.193451D+02 -0.159298D+00 -0.338563D+01 -0.333709D+00 -0.139962D+01
      2   0.794701D+01  0.252508D+00 -0.176732D+02  0.268301D+01  0.882518D+00
      3   0.113981D+02 -0.932092D-01  0.210588D+02 -0.234930D+01  0.517098D+00
      4   0.834556D+01 -0.176408D+02  0.511489D+01 -0.350103D+01  0.417407D+01
      5   0.283908D+02  0.623010D+01 -0.448401D+01  0.536835D+00  0.492079D+00
      6   0.344864D+00  0.124705D+02  0.582730D+01  0.701251D+00 -0.146236D+01
                21            22            23            24            25 
      1  -0.157120D+01  0.509831D+01  0.410456D+01  0.880980D+00 -0.599332D+01
      2  -0.335751D+00 -0.211299D+01 -0.682432D+01 -0.129097D+00  0.252642D+01
      3   0.190695D+01 -0.298532D+01  0.271976D+01 -0.751883D+00  0.346690D+01
      4   0.268634D+00 -0.730081D+01  0.633990D+01  0.587457D+00 -0.156694D+01
      5   0.119065D+01  0.379186D+00  0.102952D+01  0.384389D+01 -0.743213D+00
      6  -0.230764D-01 -0.160957D+01 -0.877470D-01 -0.287446D+01  0.510699D+00
                26            27            28            29            30 
      1  -0.139618D+00  0.714355D+01  0.158102D+02  0.576416D+01  0.570574D+00
      2  -0.253834D+01  0.830907D+01 -0.119792D+02 -0.928585D+01  0.271098D+01
      3   0.267796D+01 -0.154526D+02 -0.383098D+01  0.352169D+01 -0.328155D+01
      4  -0.143011D+01  0.680203D+00 -0.410573D+01 -0.182985D+01  0.160647D+01
      5  -0.427657D+00 -0.199374D+01  0.129502D+00  0.966907D+00  0.465991D+01
      6   0.838929D+00  0.113754D+01  0.305694D+01  0.259428D+01 -0.999997D+01
                31            32            33            34            35 
      1   0.204290D+01 -0.143063D+02 -0.252777D+01 -0.170285D+01 -0.119877D+01
      2  -0.707383D+01  0.227464D+02  0.478060D+01  0.404101D+01  0.522065D+01
      3   0.503092D+01 -0.844009D+01 -0.225283D+01 -0.233816D+01 -0.402188D+01
      4   0.326435D+01 -0.110812D+02  0.615685D+00  0.235770D+01  0.164199D+01
      5   0.500007D+00 -0.396217D+00 -0.279377D+01  0.358027D+01 -0.258506D+01
      6   0.262144D+01  0.592545D+01  0.119399D+01 -0.102281D+02 -0.292831D+01
                36            37            38            39            40 
      1   0.417216D+01 -0.702962D+01  0.116550D+02  0.342028D+00 -0.159439D+01
      2  -0.331114D+01  0.180586D+01 -0.107517D+02 -0.250828D+01 -0.365288D+01
      3  -0.861016D+00  0.522377D+01 -0.903343D+00  0.216625D+01  0.524727D+01
      4  -0.779464D+01  0.687667D+01 -0.150644D+02 -0.160802D+01 -0.244922D+02
      5   0.258654D-01 -0.258240D+00 -0.240352D+01 -0.930606D+01 -0.342862D+01
      6  -0.817749D+01 -0.672776D+00 -0.362387D+00  0.128419D+01 -0.919169D+00
                41            42            43            44            45 
      1   0.611463D+01  0.811530D+00  0.415020D+01 -0.236051D+01 -0.486657D+01
      2  -0.182776D+02  0.838547D+00 -0.398302D+01  0.838283D+00 -0.599062D+01
      3   0.121629D+02 -0.165008D+01 -0.167184D+00  0.152223D+01  0.108572D+02
      4  -0.292266D+02 -0.929761D+00 -0.209883D+01  0.148228D+01 -0.251437D+01
      5  -0.171191D+01 -0.330239D+01  0.211630D+01 -0.207250D+01  0.393270D+01
      6  -0.228602D+01 -0.135068D+02 -0.298306D+00  0.340028D+01 -0.944393D+00
                46            47            48            49            50 
      1   0.134858D+02  0.672415D+01  0.110433D+00  0.120197D+02 -0.217784D+02
      2  -0.281056D+01  0.228219D+01  0.262941D+00  0.156181D+01  0.424763D+02
      3  -0.106752D+02 -0.900634D+01 -0.373374D+00 -0.135815D+02 -0.206979D+02
      4   0.203790D+02  0.247595D+02  0.158209D+01  0.286332D+02  0.568570D+02
      5   0.167860D+01  0.191213D+01  0.954257D+01  0.198886D+01  0.286270D+01
      6   0.927582D+00  0.812256D+00  0.405215D+01  0.165258D+01  0.249362D+01
                51            52            53            54            55 
      1  -0.163823D+01 -0.314251D+00 -0.610582D+00 -0.372558D+01  0.540451D+02
      2   0.395252D+00  0.733693D+00 -0.138586D+00  0.255334D+01 -0.320249D+02
      3   0.124297D+01 -0.419442D+00  0.749168D+00  0.117225D+01 -0.220201D+02
      4   0.207859D+01  0.704177D+00  0.449323D+00  0.133038D+02 -0.211880D+02
      5   0.117884D+02  0.100834D+02  0.133864D+02  0.120719D+01 -0.310368D+01
      6   0.172804D+02  0.431532D+01  0.138290D+02  0.127172D+01  0.692625D+00
                56            57            58            59            60 
      1  -0.871516D+01 -0.137032D+01  0.586162D+01  0.122404D+02 -0.790932D+00
      2   0.213871D+01  0.207057D+01 -0.682059D+01 -0.441972D+01  0.278351D-01
      3   0.657644D+01 -0.700255D+00  0.958967D+00 -0.782065D+01  0.763097D+00
      4   0.213994D+02  0.169834D+01  0.200481D+02 -0.375755D+01 -0.113638D+01
      5   0.133507D+01  0.174195D+02 -0.334108D+00 -0.136649D+01 -0.436427D+01
      6  -0.312730D+00 -0.473540D+01 -0.841173D+00  0.595532D+00  0.754673D+01
                61            62            63            64            65 
      1  -0.232671D+01  0.931140D+00  0.633004D+01  0.104725D+01  0.210997D+00
      2   0.238729D+01 -0.206176D+00 -0.841185D+01 -0.372689D+01 -0.101424D+00
      3  -0.605784D-01 -0.724963D+00  0.208181D+01  0.267964D+01 -0.109573D+00
      4   0.161948D+01 -0.165367D+01 -0.604125D+01 -0.211886D+00  0.335706D+00
      5   0.157805D+02 -0.670584D+01 -0.553403D+01 -0.334491D+00 -0.317285D+00
      6  -0.216274D+01  0.527597D+01  0.113297D+01 -0.455839D+00  0.208476D+00
                66            67            68            69            70 
      1   0.118818D+01  0.350884D+00 -0.425699D+01 -0.235291D+00  0.127836D+01
      2   0.659998D+00  0.458219D+00  0.737516D+00 -0.934833D+00  0.934669D+00
      3  -0.184818D+01 -0.809104D+00  0.351947D+01  0.117012D+01 -0.221303D+01
      4  -0.476507D+00  0.215071D+01 -0.836006D+00  0.282815D+00  0.111876D+01
      5   0.397267D+01  0.155038D+00  0.551899D-01 -0.372075D+00  0.382966D+01
      6   0.277605D+00  0.280218D+00  0.405590D+00  0.589576D+01  0.650251D-01
                71            72            73            74            75 
      1   0.159823D+01 -0.176933D+02  0.177268D+01 -0.196471D+00  0.358758D+01
      2  -0.872959D+00 -0.123290D+02 -0.413016D+01 -0.538008D-01  0.823422D+00
      3  -0.725276D+00  0.300223D+02  0.235748D+01  0.250272D+00 -0.441100D+01
      4   0.814727D+00 -0.477991D+00  0.441622D+00  0.242627D+01 -0.837289D+00
      5   0.485191D-01  0.102879D+01 -0.191137D+01 -0.899756D-01  0.700944D+01
      6   0.388990D+01 -0.252890D+01 -0.723916D+00 -0.111433D+01  0.126782D+01
                76            77            78            79            80 
      1   0.234440D+01 -0.490484D+01  0.184316D+01  0.112105D+02  0.542573D+01
      2  -0.799490D+00  0.231592D+01 -0.140732D+01 -0.163444D+01 -0.130273D+01
      3  -0.154491D+01  0.258893D+01 -0.435841D+00 -0.957603D+01 -0.412300D+01
      4   0.150686D+00 -0.389251D-01  0.905599D+00 -0.183793D+01  0.550119D+00
      5  -0.384971D+00  0.890373D+00  0.624087D+00  0.176668D+01 -0.197357D+01
      6  -0.105387D+01 -0.207621D+01  0.460079D+01  0.248430D+01  0.562676D+01
                81            82            83            84            85 
      1  -0.245191D+02  0.192178D+01 -0.130898D+01 -0.306011D+00 -0.813741D+01
      2  -0.616502D+01  0.136631D+01  0.200650D+01  0.854634D+00  0.744302D+01
      3   0.306841D+02 -0.328809D+01 -0.697512D+00 -0.548623D+00  0.694389D+00
      4  -0.605146D+00  0.146968D+01  0.487686D+01  0.111056D+01  0.243671D+01
      5   0.480452D+01  0.198570D+00  0.624333D+00  0.219302D+01 -0.385487D+00
      6  -0.112729D+02  0.134871D+01  0.100200D+00  0.192444D+00  0.497404D-01
                86            87            88            89            90 
      1  -0.198840D+02 -0.592627D+00 -0.430944D+01 -0.388840D+01 -0.472626D+01
      2   0.283861D+02  0.233434D+01  0.360033D+01  0.519359D+01  0.308123D+01
      3  -0.850207D+01 -0.174171D+01  0.709112D+00 -0.130519D+01  0.164502D+01
      4  -0.724103D+01  0.140976D+00  0.683444D+00 -0.213705D+01 -0.895272D+00
      5  -0.456722D-01 -0.871430D+00  0.419901D+00 -0.117216D+01 -0.809344D+00
      6   0.635625D+00  0.392167D+01  0.115980D+01  0.493038D+01  0.123842D+01
                91            92            93            94            95 
      1  -0.139931D+02 -0.398525D+01  0.390769D+00 -0.164006D+02 -0.619098D+01
      2   0.110525D+02  0.102398D+01 -0.299747D+00  0.844242D+01  0.984791D+01
      3   0.294061D+01  0.296127D+01 -0.910224D-01  0.795820D+01 -0.365694D+01
      4  -0.296327D+01 -0.132704D+01 -0.399228D+00  0.726650D+01 -0.196086D+02
      5   0.117874D+01  0.209380D+00 -0.197115D+01  0.145189D+01 -0.356213D+00
      6  -0.296875D+00 -0.148182D+00 -0.144062D+01 -0.254521D+00  0.746091D+00
                96            97            98            99           100 
      1   0.268574D+00  0.876515D+00  0.171481D-01 -0.702053D+00 -0.232172D+01
      2  -0.128125D+00 -0.509550D+00 -0.582717D-01  0.453127D-01  0.554186D+01
      3  -0.140449D+00 -0.366965D+00  0.411236D-01  0.656740D+00 -0.322014D+01
      4  -0.960953D+00 -0.710854D-03 -0.255028D+00 -0.272284D+01  0.601219D+01
      5  -0.440319D+01  0.300855D+01 -0.244690D+01 -0.334482D+00 -0.192492D+01
      6   0.181481D+01 -0.170624D+01  0.256731D+01  0.183307D+00 -0.495920D+01
               101           102           103           104           105 
      1  -0.720391D+01  0.176147D+01 -0.467021D+01 -0.105340D+02  0.356152D+01
      2   0.113955D+02 -0.327220D+01  0.765603D+01  0.168921D+02 -0.585406D+01
      3  -0.419155D+01  0.151073D+01 -0.298582D+01 -0.635815D+01  0.229254D+01
      4   0.827387D+01 -0.348125D+01  0.792887D+01  0.724378D+01 -0.282165D+01
      5  -0.190747D+01  0.179320D+01 -0.419533D+00 -0.131807D+01  0.136656D+01
      6  -0.536876D+01  0.582578D+01 -0.435353D+01 -0.788743D+01  0.650282D+01
               106           107           108           109           110 
      1   0.261050D+01  0.677755D+01 -0.603408D+01 -0.120062D+01 -0.344869D+01
      2  -0.359539D+01 -0.836030D+01  0.452617D+01  0.830406D+00  0.383112D+01
      3   0.984886D+00  0.158275D+01  0.150791D+01  0.370211D+00 -0.382429D+00
      4  -0.467941D+01 -0.391029D+01  0.416284D+01  0.116588D+01  0.325822D+01
      5   0.199853D+01  0.169922D+01 -0.202770D+01  0.136707D+01  0.108235D+01
      6   0.573700D+01  0.955964D+01 -0.809795D+01  0.267141D+01  0.305640D+01
               111           112           113           114           115 
      1  -0.221481D+01 -0.699940D+00 -0.376385D+01 -0.240536D+01 -0.142043D+01
      2   0.828547D+00  0.113494D+01  0.426845D+01  0.298960D+01 -0.434669D+00
      3   0.138626D+01 -0.434997D+00 -0.504602D+00 -0.584239D+00  0.185510D+01
      4   0.235670D+01  0.332180D+01  0.210664D+01  0.153834D+01  0.417733D+01
      5   0.179239D+01  0.176629D+00  0.844014D+00  0.126882D+01  0.218969D+01
      6   0.571619D+01  0.202549D+01  0.364780D+01  0.570841D+01  0.557429D+01
               116           117           118           119           120 
      1  -0.642431D+01 -0.100060D+02  0.329964D+02 -0.191895D+02  0.873288D+01
      2   0.506173D+01 -0.536064D+00 -0.132915D+02  0.720738D+01 -0.380774D+01
      3   0.136258D+01  0.105421D+02 -0.197049D+02  0.119821D+02 -0.492514D+01
      4   0.190543D+01  0.378655D+01 -0.266938D+02  0.230030D+02 -0.722372D+01
      5   0.925430D+00  0.196486D+01  0.109990D+02 -0.698010D+01  0.935950D+01
      6   0.875065D+01  0.186997D+02 -0.354480D+01  0.173836D+01 -0.146958D+01
               121           122           123           124           125 
      1  -0.216997D+02  0.146140D+02 -0.633598D+01  0.916548D+01 -0.604053D+01
      2   0.569815D+01  0.164569D+01  0.710129D+00 -0.406561D+01  0.241234D+01
      3   0.160015D+02 -0.162597D+02  0.562585D+01 -0.509987D+01  0.362819D+01
      4   0.307294D+02 -0.331356D+02  0.136997D+02 -0.120287D+02  0.148894D+02
      5  -0.113116D+02  0.135032D+02 -0.932505D+01  0.100108D+02 -0.730523D+01
      6   0.429528D+01 -0.559950D+01  0.458788D+01 -0.354268D+01  0.610990D+01
               126 
      1   0.256594D+01
      2  -0.224576D+01
      3  -0.320179D+00
      4  -0.720912D+01
      5   0.494159D+01
      6  -0.345943D+01
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Aug 13 11:19:03 2021, MaxMem=  6442450944 cpu:            4070.9 elap:             509.5
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -89.03568 -19.30987 -19.25511 -14.48026 -10.43860
 Alpha  occ. eigenvalues --  -10.37448 -10.35198  -8.08181  -6.03661  -6.03314
 Alpha  occ. eigenvalues --   -6.02655  -1.20346  -1.11992  -1.02887  -0.90715
 Alpha  occ. eigenvalues --   -0.82794  -0.73643  -0.69860  -0.65592  -0.61622
 Alpha  occ. eigenvalues --   -0.58518  -0.55525  -0.54133  -0.53334  -0.51975
 Alpha  occ. eigenvalues --   -0.47975  -0.46567  -0.43230  -0.41169  -0.40348
 Alpha  occ. eigenvalues --   -0.35810  -0.33941
 Alpha virt. eigenvalues --    0.04773   0.06429   0.07589   0.08476   0.09381
 Alpha virt. eigenvalues --    0.10152   0.11965   0.13280   0.13885   0.14799
 Alpha virt. eigenvalues --    0.15528   0.16211   0.16996   0.18384   0.19294
 Alpha virt. eigenvalues --    0.20288   0.20901   0.21369   0.22308   0.22839
 Alpha virt. eigenvalues --    0.24274   0.25210   0.25777   0.26699   0.27412
 Alpha virt. eigenvalues --    0.28205   0.29401   0.31018   0.32045   0.32263
 Alpha virt. eigenvalues --    0.32612   0.34232   0.35792   0.37106   0.37329
 Alpha virt. eigenvalues --    0.38154   0.38496   0.39248   0.41075   0.41730
 Alpha virt. eigenvalues --    0.42048   0.42720   0.43188   0.43513   0.44329
 Alpha virt. eigenvalues --    0.45193   0.46191   0.46615   0.47286   0.48662
 Alpha virt. eigenvalues --    0.49867   0.50311   0.50683   0.51847   0.52965
 Alpha virt. eigenvalues --    0.53932   0.54347   0.55659   0.56144   0.56670
 Alpha virt. eigenvalues --    0.57346   0.58138   0.58474   0.60402   0.60933
 Alpha virt. eigenvalues --    0.62458   0.62814   0.64821   0.66204   0.67564
 Alpha virt. eigenvalues --    0.69594   0.70305   0.71241   0.72518   0.73508
 Alpha virt. eigenvalues --    0.76331   0.76824   0.77449   0.79947   0.81647
 Alpha virt. eigenvalues --    0.82470   0.82692   0.83390   0.85306   0.87995
 Alpha virt. eigenvalues --    0.89258   0.91802   0.92337   0.95615   0.96417
 Alpha virt. eigenvalues --    0.97960   1.00565   1.02274   1.04635   1.06611
 Alpha virt. eigenvalues --    1.08338   1.10127   1.11073   1.11806   1.13597
 Alpha virt. eigenvalues --    1.14587   1.17650   1.18646   1.21354   1.22359
 Alpha virt. eigenvalues --    1.24195   1.24925   1.29099   1.32172   1.35613
 Alpha virt. eigenvalues --    1.38648   1.41729   1.44567   1.46688   1.50059
 Alpha virt. eigenvalues --    1.55614   1.56834   1.59729   1.61265   1.65367
 Alpha virt. eigenvalues --    1.69069   1.73260   1.74689   1.77717   1.78742
 Alpha virt. eigenvalues --    1.81274   1.81608   1.84794   1.87842   1.89335
 Alpha virt. eigenvalues --    1.92400   1.93988   1.94859   1.96968   2.00568
 Alpha virt. eigenvalues --    2.03038   2.05057   2.06909   2.10158   2.11199
 Alpha virt. eigenvalues --    2.15102   2.15978   2.21564   2.22958   2.24802
 Alpha virt. eigenvalues --    2.26834   2.29864   2.33498   2.34241   2.37790
 Alpha virt. eigenvalues --    2.40197   2.45296   2.48069   2.51306   2.55350
 Alpha virt. eigenvalues --    2.61404   2.65342   2.67393   2.81992   2.91013
 Alpha virt. eigenvalues --    2.94275   2.96147   2.98688   3.02704   3.07014
 Alpha virt. eigenvalues --    3.12573   3.13756   3.16741   3.20044   3.25505
 Alpha virt. eigenvalues --    3.34883   3.45124   3.53925   3.63159   3.68965
 Alpha virt. eigenvalues --    3.91123   4.03517
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.805014   0.246113   0.387730  -0.000951  -0.107366  -0.023641
     2  S    0.246113  15.838747  -0.182873   0.021980   0.026947   0.003194
     3  C    0.387730  -0.182873   5.600150  -0.031914  -0.154822  -0.003524
     4  N   -0.000951   0.021980  -0.031914   7.386535  -0.120758   0.011759
     5  C   -0.107366   0.026947  -0.154822  -0.120758   5.235675   0.266002
     6  O   -0.023641   0.003194  -0.003524   0.011759   0.266002   8.271852
     7  O   -0.000221   0.002231  -0.028748   0.016198   0.062841   0.007990
     8  H    0.020232  -0.009547   0.313438  -0.001722  -0.040716  -0.008198
     9  H    0.319852  -0.029890   0.032508  -0.010151   0.019619  -0.005270
    10  H    0.323423  -0.018812   0.059354   0.003540  -0.045091   0.021507
    11  H    0.002988  -0.001409  -0.024259  -0.026624   0.115679  -0.017415
    12  H   -0.023125   0.009518   0.139663   0.036408   0.022306  -0.001632
    13  H   -0.031049   0.015645   0.033712   0.152414   0.019566  -0.003348
    14  H   -0.001671   0.336453   0.004314   0.001465   0.000736   0.000344
               7          8          9         10         11         12
     1  C   -0.000221   0.020232   0.319852   0.323423   0.002988  -0.023125
     2  S    0.002231  -0.009547  -0.029890  -0.018812  -0.001409   0.009518
     3  C   -0.028748   0.313438   0.032508   0.059354  -0.024259   0.139663
     4  N    0.016198  -0.001722  -0.010151   0.003540  -0.026624   0.036408
     5  C    0.062841  -0.040716   0.019619  -0.045091   0.115679   0.022306
     6  O    0.007990  -0.008198  -0.005270   0.021507  -0.017415  -0.001632
     7  O    8.158782   0.012546  -0.005955   0.006406   0.201272  -0.002785
     8  H    0.012546   0.712889   0.027880  -0.000341  -0.012321  -0.038777
     9  H   -0.005955   0.027880   0.603163   0.009390   0.001407  -0.002069
    10  H    0.006406  -0.000341   0.009390   0.564439   0.000341  -0.000535
    11  H    0.201272  -0.012321   0.001407   0.000341   0.507795   0.003100
    12  H   -0.002785  -0.038777  -0.002069  -0.000535   0.003100   0.774185
    13  H   -0.009677   0.022699   0.008805  -0.000032  -0.026863  -0.083221
    14  H   -0.000094  -0.000840  -0.006129  -0.007819   0.000047  -0.000347
              13         14
     1  C   -0.031049  -0.001671
     2  S    0.015645   0.336453
     3  C    0.033712   0.004314
     4  N    0.152414   0.001465
     5  C    0.019566   0.000736
     6  O   -0.003348   0.000344
     7  O   -0.009677  -0.000094
     8  H    0.022699  -0.000840
     9  H    0.008805  -0.006129
    10  H   -0.000032  -0.007819
    11  H   -0.026863   0.000047
    12  H   -0.083221  -0.000347
    13  H    0.733778  -0.000516
    14  H   -0.000516   0.410004
 Mulliken charges:
               1
     1  C    0.082672
     2  S   -0.258297
     3  C   -0.144729
     4  N   -0.438180
     5  C    0.699381
     6  O   -0.519621
     7  O   -0.420787
     8  H    0.002778
     9  H    0.036839
    10  H    0.084229
    11  H    0.276262
    12  H    0.167311
    13  H    0.168086
    14  H    0.264056
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.203740
     2  S    0.005759
     3  C   -0.141951
     4  N   -0.102783
     5  C    0.699381
     6  O   -0.519621
     7  O   -0.144525
 Electronic spatial extent (au):  <R**2>=           1122.9497
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              3.1422    Y=              2.4899    Z=              0.5164  Tot=              4.0422
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -60.3110   YY=            -49.2672   ZZ=            -47.6561
   XY=             -7.1184   XZ=              1.8615   YZ=             -1.2946
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -7.8996   YY=              3.1442   ZZ=              4.7553
   XY=             -7.1184   XZ=              1.8615   YZ=             -1.2946
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             19.1718  YYY=             14.7548  ZZZ=              1.9680  XYY=              9.3034
  XXY=              0.4252  XXZ=              2.6986  XZZ=             -7.3494  YZZ=              2.9605
  YYZ=              1.2787  XYZ=             -3.4289
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1091.3858 YYYY=           -299.2359 ZZZZ=            -80.5288 XXXY=            -50.4531
 XXXZ=             13.4901 YYYX=            -17.3851 YYYZ=             -2.3718 ZZZX=              3.4737
 ZZZY=              0.4167 XXYY=           -228.6620 XXZZ=           -199.5433 YYZZ=            -60.2572
 XXYZ=            -10.2504 YYXZ=             -1.0699 ZZXY=              1.4912
 N-N= 3.753027616944D+02 E-N=-2.452136999585D+03  KE= 7.172470837306D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Aug 13 11:19:03 2021, MaxMem=  6442450944 cpu:               1.9 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        = 1.21607776D+00 9.86678596D-01 1.93886885D-01
 Polarizability= 8.45435484D+01-5.18949529D-01 6.92905829D+01
                -1.26238138D+00-1.20960886D+00 5.15915402D+01
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 2     -0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 3      0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 4     -0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 5      0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 6      0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000        0.4918    0.4929       -0.2053   -0.2056
 2     -0.4918   -0.4929       -0.1956   -0.1948       -7.2128   -7.2152
 3      0.2053    0.2056       15.0220   15.0261        0.1955    0.1948
 4      0.1956    0.1948       -0.0000    0.0000        0.2056    0.2056
 5     -7.8092   -7.8109       -0.2056   -0.2056        0.4934    0.4929
 6     -0.1955   -0.1948       -0.4934   -0.4929       -0.0000    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000       -1.4787   -1.4787       -0.6168   -0.6168
 2      0.5844    0.5844       -0.0000    0.0000       -0.6168   -0.6168
 3      0.5844    0.5844       -1.4787   -1.4787       -0.0000    0.0000
 4     -1.4787   -1.4787       -0.5844   -0.5844      -21.6457  -21.6457
 5      0.6168    0.6168       45.0784   45.0784        0.5844    0.5844
 6    -23.4327  -23.4327       -0.6168   -0.6168        1.4787    1.4787
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.2011    0.0000       -2.6762   -1.9715        1.4714    0.8225
 2      2.1237    1.9715        0.3699    0.7791       29.2882   28.8609
 3     -0.8510   -0.8225      -59.7329  -60.1045       -0.7197   -0.7791
 4     -1.0262   -0.7791        0.0589    0.0000       -0.5626   -0.8225
 5     30.8184   31.2436        0.8066    0.8225       -2.0054   -1.9715
 6      0.6500    0.7791        1.9192    1.9715        0.0453    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0962    0.0000        4.1531    4.1169       -0.8006   -0.5916
 2     -4.1842   -4.1169       22.5842   21.9792        1.7609    2.0887
 3      0.3971    0.5916        2.3716    1.7464      -22.1515  -21.9792
 4    -22.7412  -21.9792       -0.0167    0.0000        0.1083    0.5916
 5     -3.9822   -3.8351       -0.4005   -0.5916        5.3269    4.1169
 6     22.6500   21.9792       -4.1945   -4.1169        0.4102    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1    -14.8450  -14.8935       10.5508   10.8471        3.8488    3.4985
 2    -49.1665  -48.1508        8.6744    8.8696        3.2040    3.4985
 3    -49.1161  -48.1508       10.5110   10.8471        2.4440    2.5993
 4      1.9819    1.9776       34.0502   33.2573        1.1045    1.4713
 5     -1.1841   -0.8992       10.7094   10.1140      -32.9848  -33.2573
 6    -11.9438  -11.5853        1.3930    0.8992       -1.1019   -1.9776
 Full mass-weighted force constant matrix:
 Low frequencies ---   -3.6402   -1.7210   -0.0022    0.0019    0.0022    2.8376
 Low frequencies ---   57.7823   85.9710  149.5115
 Diagonal vibrational polarizability:
       30.3231678      35.5794663      59.7040582
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   19436.35
                      1                      2                      3
                      A                      A                      A
 Frequencies --     57.7814                85.9707               149.5113
 Red. masses --      4.0156                 3.4105                 1.1495
 Frc consts  --      0.0079                 0.0149                 0.0151
 IR Inten    --      1.3810                15.1257                11.7826
 RamAct Fr= 1--      0.3350                 0.1926                 0.8203
  Dep-P Fr= 1--      0.7450                 0.7419                 0.6578
  Dep-U Fr= 1--      0.8539                 0.8518                 0.7936
 Alpha2 Fr= 1--      0.0000                 0.0000                 0.0014
 Beta2  Fr= 1--      0.0477                 0.0273                 0.1085
 AlphaG Fr= 1--     -0.0005                 0.0001                -0.0027
 Gamma2 Fr= 1--      0.1144                 0.1689                 0.0650
 Delta2 Fr= 1--      0.0555                 0.1023                -0.0088
 Raman1 Fr= 1--       1.340                  0.770                  3.281
 ROA1   Fr= 1--      12.755                 19.487                  5.957
 CID1   Fr= 1--       9.519                 25.293                  1.815
 Raman2 Fr= 1--       0.572                  0.328                  1.302
 ROA2   Fr= 1--       2.300                  3.235                  1.630
 CID2   Fr= 1--       4.021                  9.860                  1.252
 Raman3 Fr= 1--       1.144                  0.656                  2.604
 ROA3   Fr= 1--      12.755                 19.487                  5.957
 CID3   Fr= 1--      11.147                 29.693                  2.288
 RC180  Fr= 1--       0.708                  0.704                  0.587
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.04   0.04     0.00   0.15   0.21     0.01  -0.05  -0.05
     2  16    -0.01  -0.00   0.06     0.01  -0.12  -0.11    -0.01   0.01  -0.02
     3   6    -0.01  -0.02  -0.09     0.01   0.08   0.10     0.00  -0.02  -0.01
     4   7     0.01   0.01  -0.21    -0.10   0.09   0.07     0.02  -0.03   0.03
     5   6    -0.00  -0.01  -0.02     0.02  -0.00  -0.02    -0.00  -0.00   0.00
     6   8    -0.04  -0.00  -0.21     0.08  -0.01  -0.10    -0.02   0.00   0.03
     7   8     0.07  -0.02   0.31    -0.04  -0.06  -0.04     0.02   0.02  -0.01
     8   1     0.01  -0.15  -0.07     0.10   0.05   0.11    -0.03   0.02  -0.02
     9   1    -0.07   0.15   0.04     0.11   0.43   0.22     0.01  -0.08  -0.05
    10   1    -0.02   0.01   0.14    -0.13   0.08   0.46     0.01  -0.04  -0.09
    11   1     0.09  -0.03   0.31    -0.08  -0.03   0.02     0.04   0.01  -0.00
    12   1    -0.24   0.01  -0.45    -0.14   0.12   0.05     0.03  -0.02   0.05
    13   1     0.31   0.12  -0.33    -0.09   0.13   0.06     0.04  -0.08   0.03
    14   1    -0.03   0.12   0.34    -0.01   0.15   0.49     0.08   0.49   0.84
                      4                      5                      6
                      A                      A                      A
 Frequencies --    173.0811               255.6427               282.7212
 Red. masses --      4.7350                10.9084                 1.1649
 Frc consts  --      0.0836                 0.4200                 0.0549
 IR Inten    --     12.4254                 2.8117                17.9164
 RamAct Fr= 1--      0.3678                 2.3605                 0.1058
  Dep-P Fr= 1--      0.7485                 0.2184                 0.7465
  Dep-U Fr= 1--      0.8562                 0.3585                 0.8548
 Alpha2 Fr= 1--      0.0000                 0.0305                 0.0000
 Beta2  Fr= 1--      0.0525                 0.1411                 0.0151
 AlphaG Fr= 1--     -0.0001                -0.0015                 0.0003
 Gamma2 Fr= 1--     -0.4743                 0.0653                 0.0345
 Delta2 Fr= 1--     -0.1385                 0.0176                 0.0127
 Raman1 Fr= 1--       1.471                  9.442                  0.423
 ROA1   Fr= 1--     -49.959                  6.833                  3.720
 CID1   Fr= 1--     -33.955                  0.724                  8.789
 Raman2 Fr= 1--       0.630                  1.693                  0.181
 ROA2   Fr= 1--     -10.274                  1.427                  0.727
 CID2   Fr= 1--     -16.312                  0.843                  4.016
 Raman3 Fr= 1--       1.260                  3.385                  0.362
 ROA3   Fr= 1--     -49.959                  6.833                  3.720
 CID3   Fr= 1--     -39.659                  2.018                 10.281
 RC180  Fr= 1--       0.712                 -0.283                  0.710
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.07  -0.05   0.25     0.18   0.11  -0.07    -0.00  -0.00  -0.02
     2  16    -0.06   0.13  -0.08     0.40  -0.01   0.02     0.01  -0.00   0.00
     3   6     0.05  -0.17   0.15    -0.07  -0.06   0.02    -0.01   0.01   0.02
     4   7     0.12  -0.14   0.04    -0.28  -0.05   0.01     0.03   0.01   0.06
     5   6    -0.03  -0.04   0.01    -0.19  -0.06   0.04    -0.01  -0.01   0.01
     6   8    -0.19  -0.00  -0.12    -0.41  -0.01  -0.02     0.00  -0.01   0.02
     7   8     0.07   0.09  -0.08    -0.08   0.07  -0.00    -0.02  -0.01  -0.06
     8   1     0.13  -0.27   0.16    -0.17  -0.03   0.00    -0.04   0.01   0.02
     9   1     0.18   0.13   0.26     0.26   0.12  -0.07     0.00  -0.05  -0.02
    10   1     0.14  -0.12   0.42     0.27   0.08  -0.02    -0.02   0.01  -0.06
    11   1     0.20   0.02   0.00     0.05   0.01   0.00     0.03  -0.03   0.17
    12   1     0.08  -0.20  -0.06    -0.35   0.04   0.02    -0.55   0.15  -0.36
    13   1     0.20  -0.07  -0.00    -0.32   0.00   0.02     0.67   0.06  -0.19
    14   1     0.19   0.18  -0.31     0.12  -0.14   0.12    -0.02  -0.03  -0.02
                      7                      8                      9
                      A                      A                      A
 Frequencies --    352.0664               412.0506               525.2360
 Red. masses --      3.9563                 2.5607                 6.4353
 Frc consts  --      0.2889                 0.2562                 1.0460
 IR Inten    --     15.8941                 4.5872                 1.3518
 RamAct Fr= 1--      1.8366                 0.2809                 2.3000
  Dep-P Fr= 1--      0.1489                 0.6646                 0.7459
  Dep-U Fr= 1--      0.2592                 0.7985                 0.8544
 Alpha2 Fr= 1--      0.0285                 0.0004                 0.0002
 Beta2  Fr= 1--      0.0793                 0.0374                 0.3275
 AlphaG Fr= 1--      0.0191                -0.0012                -0.0030
 Gamma2 Fr= 1--     -0.1681                -0.4034                 0.6311
 Delta2 Fr= 1--     -0.1548                -0.1116                 0.3741
 Raman1 Fr= 1--       7.346                  1.124                  9.200
 ROA1   Fr= 1--     -21.093                -42.299                 72.560
 CID1   Fr= 1--      -2.871                -37.644                  7.887
 Raman2 Fr= 1--       0.952                  0.449                  3.930
 ROA2   Fr= 1--      -2.797                 -8.789                 12.155
 CID2   Fr= 1--      -2.938                -19.591                  3.093
 Raman3 Fr= 1--       1.904                  0.897                  7.861
 ROA3   Fr= 1--     -21.093                -42.299                 72.560
 CID3   Fr= 1--     -11.077                -47.145                  9.231
 RC180  Fr= 1--      -0.482                  0.597                  0.709
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.05  -0.00     0.06  -0.16  -0.00     0.00  -0.13   0.08
     2  16    -0.06  -0.01   0.01    -0.02  -0.01  -0.00     0.06   0.02  -0.01
     3   6     0.03  -0.03  -0.13     0.02  -0.01   0.19    -0.06  -0.17  -0.08
     4   7    -0.24  -0.06   0.09    -0.15   0.09  -0.09    -0.16  -0.29   0.00
     5   6     0.07  -0.04  -0.09     0.04   0.02   0.10    -0.04   0.22  -0.04
     6   8    -0.01  -0.04   0.07     0.04   0.02  -0.06     0.30   0.17  -0.02
     7   8     0.29   0.11  -0.00     0.05   0.05  -0.03    -0.19   0.14   0.05
     8   1     0.15   0.08  -0.11    -0.02  -0.08   0.19    -0.00  -0.26  -0.07
     9   1    -0.12   0.17  -0.01     0.15  -0.55   0.01     0.01   0.08   0.08
    10   1    -0.05   0.02   0.11     0.00  -0.03  -0.38     0.14  -0.20   0.27
    11   1     0.56  -0.01   0.02     0.09   0.03  -0.08    -0.17   0.14   0.14
    12   1    -0.50   0.23   0.09    -0.20   0.01  -0.21    -0.38  -0.07  -0.01
    13   1    -0.14  -0.13   0.06    -0.25   0.41  -0.10    -0.02  -0.36  -0.04
    14   1    -0.06  -0.08  -0.12     0.13   0.08  -0.02     0.14   0.06  -0.05
                     10                     11                     12
                      A                      A                      A
 Frequencies --    593.1435               698.1010               777.8703
 Red. masses --      3.5336                 5.8894                 5.3775
 Frc consts  --      0.7325                 1.6911                 1.9171
 IR Inten    --      9.3442                 8.2706                 2.3601
 RamAct Fr= 1--      1.9001                15.7552                 3.3797
  Dep-P Fr= 1--      0.1929                 0.1407                 0.5096
  Dep-U Fr= 1--      0.3234                 0.2467                 0.6751
 Alpha2 Fr= 1--      0.0263                 0.2493                 0.0159
 Beta2  Fr= 1--      0.1024                 0.6479                 0.3803
 AlphaG Fr= 1--      0.0157                 0.1012                 0.0102
 Gamma2 Fr= 1--      0.2552                 0.6236                -1.0380
 Delta2 Fr= 1--      0.2271                -0.1525                -0.0221
 Raman1 Fr= 1--       7.600                 63.021                 13.519
 ROA1   Fr= 1--      31.763                 54.990               -100.359
 CID1   Fr= 1--       4.179                  0.873                 -7.424
 Raman2 Fr= 1--       1.229                  7.774                  4.563
 ROA2   Fr= 1--       4.307                 16.188                -24.736
 CID2   Fr= 1--       3.505                  2.082                 -5.421
 Raman3 Fr= 1--       2.458                 15.549                  9.127
 ROA3   Fr= 1--      31.763                 54.990               -100.359
 CID3   Fr= 1--      12.924                  3.537                -10.996
 RC180  Fr= 1--      -0.353                 -0.507                  0.350
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08   0.14  -0.10     0.29   0.17  -0.15     0.34   0.13  -0.05
     2  16     0.02   0.00   0.01    -0.13  -0.05   0.04    -0.10  -0.04   0.03
     3   6    -0.20  -0.04   0.09     0.14  -0.03  -0.05     0.07  -0.01   0.03
     4   7     0.04  -0.05  -0.01    -0.04  -0.14  -0.02     0.06   0.01  -0.00
     5   6    -0.05  -0.06   0.23     0.20   0.07   0.27    -0.23  -0.07  -0.18
     6   8     0.12  -0.10  -0.10    -0.10   0.17  -0.06     0.09  -0.17   0.03
     7   8     0.07   0.13  -0.06    -0.04  -0.12  -0.07    -0.13   0.20   0.07
     8   1    -0.56  -0.09   0.04    -0.22  -0.07  -0.10     0.25   0.06   0.05
     9   1    -0.03   0.21  -0.09     0.20   0.33  -0.16     0.38  -0.09  -0.04
    10   1    -0.03   0.10   0.01     0.26   0.10   0.07     0.43   0.15  -0.17
    11   1     0.32   0.01  -0.04    -0.32   0.01   0.09     0.25   0.02  -0.05
    12   1     0.26  -0.28  -0.00    -0.22   0.11   0.05    -0.08   0.11  -0.02
    13   1     0.05  -0.11  -0.00    -0.13  -0.14   0.01    -0.13   0.16   0.04
    14   1    -0.32  -0.16   0.12    -0.28  -0.12   0.07    -0.24  -0.11   0.08
                     13                     14                     15
                      A                      A                      A
 Frequencies --    806.1996               851.9188               876.0685
 Red. masses --      1.8396                 1.3893                 1.2895
 Frc consts  --      0.7045                 0.5941                 0.5831
 IR Inten    --      9.3223               127.9718                73.0842
 RamAct Fr= 1--      8.0865                 3.8900                 3.1359
  Dep-P Fr= 1--      0.1042                 0.1831                 0.4634
  Dep-U Fr= 1--      0.1887                 0.3096                 0.6333
 Alpha2 Fr= 1--      0.1401                 0.0552                 0.0182
 Beta2  Fr= 1--      0.2543                 0.2007                 0.3310
 AlphaG Fr= 1--     -0.0411                 0.0698                -0.0437
 Gamma2 Fr= 1--      0.6905                -0.9339                 0.8538
 Delta2 Fr= 1--      0.5840                -0.1198                 0.1815
 Raman1 Fr= 1--      32.346                 15.560                 12.544
 ROA1   Fr= 1--      84.979                -93.490                 87.767
 CID1   Fr= 1--       2.627                 -6.008                  6.997
 Raman2 Fr= 1--       3.051                  2.409                  3.972
 ROA2   Fr= 1--      11.901                -21.456                 19.039
 CID2   Fr= 1--       3.900                 -8.908                  4.793
 Raman3 Fr= 1--       6.102                  4.817                  7.944
 ROA3   Fr= 1--      84.979                -93.490                 87.767
 CID3   Fr= 1--      13.925                -19.407                 11.049
 RC180  Fr= 1--      -0.623                 -0.381                  0.267
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06  -0.11  -0.02     0.06   0.01   0.01    -0.06   0.02   0.03
     2  16    -0.01  -0.02   0.02    -0.01  -0.01   0.00     0.01   0.01  -0.01
     3   6     0.02   0.02  -0.12    -0.06  -0.04   0.00     0.06   0.03  -0.01
     4   7    -0.01   0.11   0.01    -0.08   0.08  -0.01     0.05  -0.05  -0.05
     5   6    -0.04  -0.04   0.12     0.02   0.02  -0.06    -0.01  -0.01   0.04
     6   8     0.01  -0.06  -0.03     0.00   0.03   0.02    -0.00  -0.02   0.00
     7   8    -0.04   0.05  -0.02     0.02  -0.02  -0.03    -0.03   0.02  -0.04
     8   1    -0.18   0.08  -0.14    -0.05  -0.07   0.01     0.09  -0.03  -0.00
     9   1    -0.02   0.32  -0.03     0.08  -0.08   0.02    -0.11  -0.14   0.03
    10   1    -0.06  -0.22   0.35     0.13   0.02  -0.04    -0.07   0.08  -0.15
    11   1     0.10  -0.01   0.13     0.03  -0.03   0.65     0.18  -0.08   0.80
    12   1     0.03   0.18   0.11     0.44  -0.35   0.07    -0.11   0.24   0.08
    13   1     0.01  -0.05   0.03     0.33  -0.26  -0.10    -0.36   0.06   0.08
    14   1     0.63   0.28  -0.22     0.01  -0.00  -0.02    -0.04  -0.01   0.03
                     16                     17                     18
                      A                      A                      A
 Frequencies --    911.5309               943.0372              1024.1978
 Red. masses --      1.4948                 1.6761                 1.9355
 Frc consts  --      0.7317                 0.8782                 1.1962
 IR Inten    --     38.1314                 7.3403                46.8308
 RamAct Fr= 1--      1.9032                 5.3322                 1.6568
  Dep-P Fr= 1--      0.4778                 0.3406                 0.7453
  Dep-U Fr= 1--      0.6467                 0.5081                 0.8541
 Alpha2 Fr= 1--      0.0104                 0.0483                 0.0001
 Beta2  Fr= 1--      0.2051                 0.4515                 0.2358
 AlphaG Fr= 1--      0.0070                 0.0057                -0.0030
 Gamma2 Fr= 1--      0.2237                -1.7647                 0.5026
 Delta2 Fr= 1--     -0.1143                -1.2831                 0.3899
 Raman1 Fr= 1--       7.613                 21.329                  6.627
 ROA1   Fr= 1--      17.818               -210.473                 60.725
 CID1   Fr= 1--       2.341                 -9.868                  9.163
 Raman2 Fr= 1--       2.461                  5.418                  2.830
 ROA2   Fr= 1--       6.283                -32.089                  8.943
 CID2   Fr= 1--       2.553                 -5.922                  3.160
 Raman3 Fr= 1--       4.923                 10.837                  5.660
 ROA3   Fr= 1--      17.818               -210.473                 60.725
 CID3   Fr= 1--       3.619                -19.422                 10.728
 RC180  Fr= 1--       0.293                  0.016                  0.708
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.09  -0.10     0.01   0.10  -0.04    -0.07   0.01  -0.10
     2  16     0.00   0.02   0.01    -0.01  -0.03   0.02     0.00   0.01   0.01
     3   6    -0.05  -0.02   0.08    -0.07   0.07   0.09     0.19   0.01   0.07
     4   7     0.04   0.01   0.00     0.02  -0.12  -0.02    -0.08  -0.04  -0.01
     5   6     0.00   0.02  -0.09    -0.00   0.01  -0.08     0.02  -0.03   0.02
     6   8     0.00   0.03   0.02    -0.00   0.02   0.02    -0.00  -0.04  -0.00
     7   8     0.03  -0.03  -0.00     0.03  -0.02   0.00    -0.06   0.06   0.01
     8   1    -0.16   0.14   0.06    -0.14   0.12   0.07     0.39   0.06   0.09
     9   1     0.25   0.45  -0.09    -0.00   0.02  -0.04     0.16   0.27  -0.08
    10   1    -0.08  -0.26   0.42    -0.18   0.15  -0.11    -0.61   0.01   0.08
    11   1     0.04  -0.03   0.29     0.00  -0.01   0.06    -0.03   0.04   0.04
    12   1    -0.10   0.01  -0.11    -0.04  -0.19  -0.12     0.23  -0.39  -0.05
    13   1    -0.26   0.37   0.06    -0.09   0.09  -0.01     0.24  -0.05  -0.11
    14   1    -0.24  -0.11   0.06     0.77   0.36  -0.23    -0.03  -0.01  -0.01
                     19                     20                     21
                      A                      A                      A
 Frequencies --   1111.7582              1139.1796              1214.3528
 Red. masses --      1.1701                 2.7953                 2.5513
 Frc consts  --      0.8521                 2.1373                 2.2166
 IR Inten    --     14.8355                 6.5277                20.8791
 RamAct Fr= 1--      1.6839                 1.2072                 5.6692
  Dep-P Fr= 1--      0.5337                 0.7440                 0.3525
  Dep-U Fr= 1--      0.6960                 0.8532                 0.5212
 Alpha2 Fr= 1--      0.0070                 0.0001                 0.0494
 Beta2  Fr= 1--      0.1953                 0.1717                 0.4925
 AlphaG Fr= 1--     -0.0273                -0.0018                 0.0112
 Gamma2 Fr= 1--      0.5089                 0.4060                -0.5743
 Delta2 Fr= 1--      0.1423                 0.0348                -0.0809
 Raman1 Fr= 1--       6.736                  4.829                 22.677
 ROA1   Fr= 1--      53.409                 40.093                -57.718
 CID1   Fr= 1--       7.929                  8.303                 -2.545
 Raman2 Fr= 1--       2.344                  2.060                  5.910
 ROA2   Fr= 1--      11.075                  9.466                -13.134
 CID2   Fr= 1--       4.725                  4.595                 -2.222
 Raman3 Fr= 1--       4.688                  4.120                 11.820
 ROA3   Fr= 1--      53.409                 40.093                -57.718
 CID3   Fr= 1--      11.393                  9.732                 -4.883
 RC180  Fr= 1--       0.392                  0.706                  0.042
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.02   0.01     0.08  -0.12   0.11    -0.01   0.01  -0.01
     2  16    -0.00   0.01   0.01     0.00   0.01  -0.01     0.00  -0.00   0.00
     3   6    -0.05   0.07   0.01    -0.05   0.30  -0.04    -0.05  -0.03   0.05
     4   7     0.01  -0.01  -0.04    -0.03  -0.13  -0.04     0.02   0.03  -0.01
     5   6    -0.04   0.02  -0.00     0.06  -0.04   0.02     0.27  -0.09  -0.10
     6   8     0.00   0.01   0.00    -0.02  -0.05  -0.00    -0.04  -0.09   0.01
     7   8     0.03  -0.03  -0.00     0.00   0.04  -0.00    -0.06   0.14   0.03
     8   1     0.01  -0.31   0.03    -0.19   0.67  -0.08    -0.37  -0.35   0.01
     9   1     0.57  -0.06   0.07     0.04  -0.09   0.11    -0.06  -0.01  -0.01
    10   1    -0.45   0.04  -0.01     0.11  -0.12   0.10    -0.06   0.01  -0.01
    11   1     0.05  -0.03  -0.06    -0.10   0.07   0.05    -0.58   0.34   0.12
    12   1    -0.06   0.32   0.18     0.06  -0.33  -0.12    -0.14   0.28   0.08
    13   1     0.04  -0.44   0.00     0.10  -0.12  -0.10    -0.06  -0.16   0.04
    14   1    -0.05  -0.03   0.00    -0.30  -0.14   0.07     0.05   0.02  -0.01
                     22                     23                     24
                      A                      A                      A
 Frequencies --   1242.4700              1271.9565              1328.5862
 Red. masses --      1.3809                 1.4376                 1.3373
 Frc consts  --      1.2560                 1.3703                 1.3908
 IR Inten    --     11.3452                 1.5058                 6.4046
 RamAct Fr= 1--      3.1437                 1.4187                 4.1214
  Dep-P Fr= 1--      0.3735                 0.6462                 0.5408
  Dep-U Fr= 1--      0.5439                 0.7851                 0.7020
 Alpha2 Fr= 1--      0.0255                 0.0027                 0.0166
 Beta2  Fr= 1--      0.2850                 0.1856                 0.4822
 AlphaG Fr= 1--      0.0171                -0.0221                 0.0020
 Gamma2 Fr= 1--      0.2399                -1.0316                -0.7896
 Delta2 Fr= 1--     -0.8877                -0.1678                 0.3367
 Raman1 Fr= 1--      12.575                  5.675                 16.485
 ROA1   Fr= 1--      -5.373               -104.403                -65.025
 CID1   Fr= 1--      -0.427                -18.398                 -3.944
 Raman2 Fr= 1--       3.420                  2.228                  5.786
 ROA2   Fr= 1--      12.860                -23.415                -21.644
 CID2   Fr= 1--       3.761                -10.512                 -3.741
 Raman3 Fr= 1--       6.839                  4.455                 11.572
 ROA3   Fr= 1--      -5.373               -104.403                -65.025
 CID3   Fr= 1--      -0.786                -23.435                 -5.619
 RC180  Fr= 1--       0.088                  0.570                  0.404
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06   0.02  -0.01    -0.10  -0.01  -0.07     0.10  -0.02  -0.03
     2  16    -0.00  -0.01   0.01    -0.00  -0.01   0.00     0.00   0.00  -0.00
     3   6    -0.11  -0.01  -0.09     0.04   0.09   0.10    -0.12   0.02   0.04
     4   7     0.02   0.00   0.04    -0.02  -0.01  -0.05     0.01   0.00  -0.02
     5   6     0.06  -0.02   0.06    -0.02  -0.00  -0.00     0.00   0.00   0.03
     6   8    -0.01  -0.01  -0.01    -0.00  -0.01   0.00    -0.00  -0.01  -0.00
     7   8    -0.00   0.02  -0.01     0.01  -0.00   0.00     0.02   0.00  -0.01
     8   1     0.62   0.04   0.01     0.19  -0.13   0.14     0.66  -0.08   0.15
     9   1     0.60  -0.05   0.06     0.04   0.17  -0.06    -0.61   0.08  -0.11
    10   1     0.21  -0.00  -0.04     0.78  -0.16   0.13    -0.21  -0.04   0.11
    11   1    -0.15   0.09   0.07     0.00  -0.00  -0.01    -0.11   0.06   0.03
    12   1    -0.02  -0.16  -0.13    -0.01   0.20   0.14    -0.04   0.09   0.02
    13   1    -0.09   0.25   0.04     0.10  -0.35  -0.05    -0.01  -0.14   0.01
    14   1     0.10   0.05  -0.02     0.09   0.04  -0.03    -0.04  -0.02   0.02
                     25                     26                     27
                      A                      A                      A
 Frequencies --   1401.3420              1412.5217              1489.0418
 Red. masses --      1.2910                 1.5873                 1.0926
 Frc consts  --      1.4937                 1.8659                 1.4273
 IR Inten    --     11.2049               452.1087                 4.5039
 RamAct Fr= 1--      3.5636                 3.8400                 4.5341
  Dep-P Fr= 1--      0.6910                 0.1768                 0.7155
  Dep-U Fr= 1--      0.8173                 0.3005                 0.8341
 Alpha2 Fr= 1--      0.0037                 0.0554                 0.0027
 Beta2  Fr= 1--      0.4854                 0.1923                 0.6303
 AlphaG Fr= 1--     -0.0137                -0.0338                 0.0098
 Gamma2 Fr= 1--      1.2961                 0.3420                 0.1719
 Delta2 Fr= 1--     -0.5264                 0.0646                -0.4464
 Raman1 Fr= 1--      14.254                 15.360                 18.136
 ROA1   Fr= 1--     107.585                 34.896                  2.214
 CID1   Fr= 1--       7.548                  2.272                  0.122
 Raman2 Fr= 1--       5.825                  2.308                  7.564
 ROA2   Fr= 1--      35.318                  7.690                  7.697
 CID2   Fr= 1--       6.063                  3.333                  1.018
 Raman3 Fr= 1--      11.650                  4.615                 15.128
 ROA3   Fr= 1--     107.585                 34.896                  2.214
 CID3   Fr= 1--       9.235                  7.561                  0.146
 RC180  Fr= 1--       0.635                 -0.399                  0.668
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.03   0.00     0.01  -0.00  -0.00     0.01  -0.07   0.05
     2  16     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00  -0.00   0.00
     3   6    -0.02  -0.13   0.05    -0.05   0.02   0.01    -0.02  -0.01   0.01
     4   7     0.01   0.02  -0.06     0.01   0.01   0.00     0.00   0.00  -0.01
     5   6     0.02  -0.01   0.01     0.14  -0.06  -0.02     0.01  -0.00  -0.00
     6   8     0.00   0.01  -0.00    -0.02   0.06   0.00    -0.00   0.00   0.00
     7   8    -0.01   0.00   0.00    -0.12   0.01   0.02    -0.00   0.00  -0.00
     8   1     0.07   0.86   0.02     0.07  -0.07   0.03     0.02   0.06   0.01
     9   1     0.09  -0.11   0.02    -0.02  -0.01  -0.01     0.02   0.69   0.01
    10   1    -0.06   0.02   0.03     0.01  -0.02   0.03     0.05   0.19  -0.68
    11   1    -0.01   0.01  -0.01     0.84  -0.45  -0.17     0.01  -0.01  -0.00
    12   1    -0.04   0.30   0.13     0.01  -0.03  -0.03    -0.00   0.04   0.03
    13   1     0.06  -0.29  -0.04    -0.01  -0.07   0.02     0.02  -0.02  -0.01
    14   1     0.03   0.01  -0.01     0.00   0.00  -0.00    -0.01  -0.01  -0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --   1662.3646              1837.3809              2682.8719
 Red. masses --      1.0916                 9.8527                 1.0386
 Frc consts  --      1.7774                19.5976                 4.4045
 IR Inten    --     33.4040               308.1747                 1.3783
 RamAct Fr= 1--      2.5693                13.1268               175.2343
  Dep-P Fr= 1--      0.6837                 0.3080                 0.2430
  Dep-U Fr= 1--      0.8121                 0.4709                 0.3910
 Alpha2 Fr= 1--      0.0030                 0.1315                 2.1178
 Beta2  Fr= 1--      0.3478                 1.0302                11.4188
 AlphaG Fr= 1--      0.0083                 0.1210                -0.1180
 Gamma2 Fr= 1--     -0.0151                 0.7065                 3.3561
 Delta2 Fr= 1--     -0.0469                 0.4880                 0.3500
 Raman1 Fr= 1--      10.277                 52.507                700.937
 ROA1   Fr= 1--      -2.946                 83.439                333.389
 CID1   Fr= 1--      -0.287                  1.589                  0.476
 Raman2 Fr= 1--       4.173                 12.363                137.026
 ROA2   Fr= 1--       0.014                 13.052                 77.748
 CID2   Fr= 1--       0.003                  1.056                  0.567
 Raman3 Fr= 1--       8.347                 24.725                274.051
 ROA3   Fr= 1--      -2.946                 83.439                333.389
 CID3   Fr= 1--      -0.353                  3.375                  1.217
 RC180  Fr= 1--       0.624                 -0.058                 -0.218
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.00     0.00   0.01  -0.00    -0.00   0.00   0.00
     2  16     0.00  -0.00   0.00    -0.00  -0.00   0.00     0.02  -0.02   0.01
     3   6    -0.03   0.01  -0.00    -0.02  -0.03   0.00     0.00  -0.00  -0.00
     4   7    -0.03  -0.07  -0.02    -0.00  -0.01   0.00     0.00   0.00   0.00
     5   6     0.01  -0.00  -0.00     0.16   0.71   0.01    -0.00  -0.00  -0.00
     6   8    -0.00   0.00   0.00    -0.10  -0.43  -0.01     0.00   0.00  -0.00
     7   8    -0.00   0.00   0.00    -0.04  -0.06   0.00     0.00   0.00   0.00
     8   1     0.02  -0.03   0.00     0.01   0.03  -0.00    -0.00   0.00   0.00
     9   1    -0.00  -0.02  -0.00     0.03  -0.00  -0.01    -0.00   0.00   0.00
    10   1    -0.01  -0.00   0.02     0.04   0.01   0.01    -0.00  -0.01  -0.00
    11   1     0.02  -0.01  -0.02     0.47  -0.19  -0.10    -0.00   0.00   0.00
    12   1     0.25   0.34   0.56     0.01  -0.03   0.00    -0.00   0.00  -0.00
    13   1     0.36   0.57  -0.22    -0.00   0.00   0.00    -0.00  -0.00  -0.00
    14   1    -0.00  -0.00  -0.00     0.02   0.02  -0.01    -0.51   0.78  -0.37
                     31                     32                     33
                      A                      A                      A
 Frequencies --   3042.6182              3058.3968              3141.1679
 Red. masses --      1.0782                 1.0709                 1.0987
 Frc consts  --      5.8808                 5.9020                 6.3870
 IR Inten    --      6.0245                13.8941                 0.9523
 RamAct Fr= 1--    136.9819                17.3704                45.2333
  Dep-P Fr= 1--      0.1157                 0.1119                 0.3767
  Dep-U Fr= 1--      0.2073                 0.2013                 0.5473
 Alpha2 Fr= 1--      2.3077                 0.2954                 0.3634
 Beta2  Fr= 1--      4.7337                 0.5826                 4.1257
 AlphaG Fr= 1--     -0.5826                 0.1435                -0.5526
 Gamma2 Fr= 1--      7.9070                -3.9245                -3.5683
 Delta2 Fr= 1--      7.0934                -3.7808                -2.9573
 Raman1 Fr= 1--     547.928                 69.481                180.933
 ROA1   Fr= 1--     986.062               -497.736               -437.193
 CID1   Fr= 1--       1.800                 -7.164                 -2.416
 Raman2 Fr= 1--      56.804                  6.992                 49.509
 ROA2   Fr= 1--     133.020                -63.942                -61.982
 CID2   Fr= 1--       2.342                 -9.145                 -1.252
 Raman3 Fr= 1--     113.608                 13.983                 99.017
 ROA3   Fr= 1--     986.062               -497.736               -437.193
 CID3   Fr= 1--       8.679                -35.595                 -4.415
 RC180  Fr= 1--      -0.585                 -0.597                  0.095
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.01   0.04     0.01   0.02  -0.06    -0.00  -0.07  -0.05
     2  16    -0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.01  -0.00  -0.07     0.01  -0.00  -0.04     0.00  -0.00  -0.01
     4   7     0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
     5   6     0.00  -0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
     6   8     0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
     7   8    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     8   1    -0.12   0.04   0.82    -0.07   0.02   0.54    -0.01   0.00   0.06
     9   1     0.06  -0.02  -0.53    -0.08   0.03   0.77    -0.03  -0.00   0.31
    10   1     0.01   0.13   0.05    -0.03  -0.28  -0.11     0.09   0.89   0.30
    11   1     0.00   0.00  -0.00     0.00   0.00  -0.00     0.00   0.00   0.00
    12   1     0.01   0.00  -0.01     0.00   0.00  -0.00     0.00  -0.00  -0.00
    13   1    -0.01  -0.00  -0.01    -0.00   0.01  -0.01    -0.00   0.00  -0.00
    14   1    -0.00   0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --   3440.5261              3503.2981              3585.9142
 Red. masses --      1.0641                 1.0517                 1.0921
 Frc consts  --      7.4217                 7.6047                 8.2739
 IR Inten    --    255.8428                 1.2294                13.6635
 RamAct Fr= 1--     65.6746                67.0986                37.7296
  Dep-P Fr= 1--      0.0789                 0.0618                 0.5408
  Dep-U Fr= 1--      0.1463                 0.1163                 0.7020
 Alpha2 Fr= 1--      1.2103                 1.2887                 0.1518
 Beta2  Fr= 1--      1.6014                 1.3010                 4.4141
 AlphaG Fr= 1--      0.1553                 0.1547                -0.0855
 Gamma2 Fr= 1--      0.0603                -0.2497                 1.1020
 Delta2 Fr= 1--      1.0499                -0.2915                -0.2081
 Raman1 Fr= 1--     262.698                268.394                150.919
 ROA1   Fr= 1--      39.382                -33.303                 99.130
 CID1   Fr= 1--       0.150                 -0.124                  0.657
 Raman2 Fr= 1--      19.217                 15.612                 52.969
 ROA2   Fr= 1--      -6.952                 -3.662                 28.113
 CID2   Fr= 1--      -0.362                 -0.235                  0.531
 Raman3 Fr= 1--      38.433                 31.224                105.937
 ROA3   Fr= 1--      39.382                -33.303                 99.130
 CID3   Fr= 1--       1.025                 -1.067                  0.936
 RC180  Fr= 1--      -0.707                 -0.767                  0.404
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.00   0.00     0.00   0.00   0.00    -0.00  -0.00   0.00
     2  16    -0.00   0.00  -0.00     0.00  -0.00  -0.00     0.00   0.00   0.00
     3   6    -0.00   0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00  -0.00
     4   7    -0.00  -0.00  -0.00    -0.04  -0.03  -0.03     0.02   0.03  -0.07
     5   6     0.00  -0.01  -0.00     0.00   0.00  -0.00    -0.00  -0.00  -0.00
     6   8    -0.00   0.00   0.00     0.00  -0.00   0.00     0.00   0.00  -0.00
     7   8    -0.03  -0.05   0.00     0.00   0.01  -0.00    -0.00  -0.00   0.00
     8   1    -0.00  -0.00  -0.00    -0.00   0.00   0.01    -0.00   0.00   0.02
     9   1     0.00   0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    10   1     0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.41   0.90   0.00    -0.05  -0.10  -0.00     0.01   0.02  -0.00
    12   1     0.04   0.04  -0.05     0.27   0.28  -0.34    -0.49  -0.46   0.53
    13   1     0.03   0.01   0.08     0.27   0.09   0.80     0.19   0.06   0.47
    14   1    -0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number 16 and mass  31.97207
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  7 and mass  14.00307
 Atom     5 has atomic number  6 and mass  12.00000
 Atom     6 has atomic number  8 and mass  15.99491
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Molecular mass:   121.01975 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   397.518271520.045171852.93697
           X            0.99975  -0.02165   0.00532
           Y            0.02170   0.99972  -0.00963
           Z           -0.00511   0.00974   0.99994
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Rotational temperatures (Kelvin)      0.21789     0.05698     0.04674
 Rotational constants (GHZ):           4.54002     1.18729     0.97399
 Zero-point vibrational energy     283167.3 (Joules/Mol)
                                   67.67861 (Kcal/Mol)
 Warning -- explicit consideration of  10 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     83.13   123.69   215.11   249.03   367.81
          (Kelvin)            406.77   506.55   592.85   755.70   853.40
                             1004.41  1119.18  1159.94  1225.72  1260.47
                             1311.49  1356.82  1473.59  1599.57  1639.03
                             1747.18  1787.64  1830.06  1911.54  2016.22
                             2032.30  2142.40  2391.77  2643.58  3860.05
                             4377.65  4400.35  4519.44  4950.15  5040.46
                             5159.33
 
 Zero-point correction=                           0.107853 (Hartree/Particle)
 Thermal correction to Energy=                    0.116112
 Thermal correction to Enthalpy=                  0.117057
 Thermal correction to Gibbs Free Energy=         0.074204
 Sum of electronic and zero-point Energies=           -722.016977
 Sum of electronic and thermal Energies=              -722.008717
 Sum of electronic and thermal Enthalpies=            -722.007773
 Sum of electronic and thermal Free Energies=         -722.050625
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   72.862             28.471             90.191
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             40.287
 Rotational               0.889              2.981             28.506
 Vibrational             71.084             22.510             21.398
 Vibration     1          0.596              1.974              4.532
 Vibration     2          0.601              1.959              3.750
 Vibration     3          0.618              1.903              2.678
 Vibration     4          0.627              1.876              2.402
 Vibration     5          0.666              1.753              1.691
 Vibration     6          0.682              1.706              1.517
 Vibration     7          0.729              1.571              1.157
 Vibration     8          0.776              1.444              0.919
 Vibration     9          0.880              1.194              0.598
 Vibration    10          0.951              1.046              0.462
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.738697D-34        -34.131534        -78.590761
 Total V=0       0.300078D+16         15.477235         35.637649
 Vib (Bot)       0.372688D-47        -47.428655       -109.208513
 Vib (Bot)    1  0.357476D+01          0.553247          1.273898
 Vib (Bot)    2  0.239321D+01          0.378981          0.872635
 Vib (Bot)    3  0.135640D+01          0.132388          0.304835
 Vib (Bot)    4  0.116316D+01          0.065640          0.151143
 Vib (Bot)    5  0.761394D+00         -0.118391         -0.272604
 Vib (Bot)    6  0.679059D+00         -0.168092         -0.387047
 Vib (Bot)    7  0.523343D+00         -0.281214         -0.647519
 Vib (Bot)    8  0.428710D+00         -0.367837         -0.846975
 Vib (Bot)    9  0.305838D+00         -0.514508         -1.184699
 Vib (Bot)   10  0.253516D+00         -0.595994         -1.372328
 Vib (V=0)       0.151396D+03          2.180114          5.019897
 Vib (V=0)    1  0.410956D+01          0.613795          1.413316
 Vib (V=0)    2  0.294488D+01          0.469068          1.080069
 Vib (V=0)    3  0.194562D+01          0.289059          0.665582
 Vib (V=0)    4  0.176608D+01          0.247009          0.568760
 Vib (V=0)    5  0.141089D+01          0.149493          0.344221
 Vib (V=0)    6  0.134328D+01          0.128167          0.295115
 Vib (V=0)    7  0.122380D+01          0.087711          0.201961
 Vib (V=0)    8  0.115863D+01          0.063944          0.147237
 Vib (V=0)    9  0.108612D+01          0.035878          0.082612
 Vib (V=0)   10  0.106060D+01          0.025551          0.058833
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.523285D+08          7.718738         17.773052
 Rotational      0.378776D+06          5.578383         12.844701
 
                                                          ROA calculations.
                                                             IR Spectrum
 
     3  3  3         3  33           2                             1      1     1 11 1 111  11  1                                    
     5  5  4         1  00           6                             8      6     4 44 3 222  11  0  9988 87  6  5  5   4 3 22  11     
     8  0  4         4  54           8                             3      6     8 10 2 741  31  2  4175 07  9  9  2   1 5 85  75 85  
     6  3  1         1  83           3                             7      2     9 31 9 224  92  4  3262 68  8  3  5   2 2 36  30 68  
 
     X  X  X         X  XX           X                             X      X     X XX X XXX  XX  X  XXXX XX  X  X  X   X X XX  XX XX  
           X                                                       X              X             X   XXX                              
           X                                                       X              X                  XX                              
           X                                                       X              X                   X                              
           X                                                       X              X                   X                              
           X                                                       X              X                   X                              
           X                                                       X              X                                                  
           X                                                       X              X                                                  
           X                                                       X              X                                                  
           X                                                       X              X                                                  
           X                                                       X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000029501    0.000006355   -0.000000561
      2       16          -0.000008599   -0.000013766    0.000007358
      3        6           0.000001955    0.000008718   -0.000004327
      4        7          -0.000007692   -0.000006495   -0.000004765
      5        6          -0.000006479   -0.000021123    0.000000419
      6        8          -0.000000134    0.000020853    0.000003991
      7        8          -0.000014743   -0.000005387   -0.000002096
      8        1           0.000002367    0.000004160   -0.000003752
      9        1          -0.000000741   -0.000000809    0.000003140
     10        1          -0.000007104    0.000000818    0.000000712
     11        1           0.000005857    0.000006727    0.000003867
     12        1           0.000003188   -0.000003038   -0.000001393
     13        1           0.000003244   -0.000002210    0.000000339
     14        1          -0.000000621    0.000005197   -0.000002932
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000029501 RMS     0.000008321
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.902130D+02 -0.411227D+00 -0.985771D+00
      2  -0.411227D+00  0.757825D+02  0.389571D+00
      3  -0.985771D+00  0.389571D+00  0.601607D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.269325D+00 -0.301970D+01 -0.160376D+01
      2   0.361128D+01 -0.775050D+00  0.326911D+02
      3   0.572066D+01 -0.107120D+02  0.114252D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.895601D+02 -0.406461D+01  0.232784D+01
      2  -0.522268D+02 -0.740348D+00 -0.271484D+00
      3  -0.373333D+02  0.480496D+01 -0.205635D+01
      4  -0.792587D+01  0.146740D+02 -0.363924D+01
      5   0.613531D+01 -0.507968D+01  0.628247D+02
      6  -0.146314D+01  0.263678D+01  0.292125D+01
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.968718D+01 -0.324606D+01  0.160305D+01 -0.422057D+01  0.859248D+00
      2  -0.324606D+01  0.767778D-01 -0.520154D+00  0.859248D+00  0.264881D+01
      3   0.160305D+01 -0.520154D+00 -0.781334D+00  0.799122D+00  0.108029D+01
                 6             7             8             9            10 
      1   0.799122D+00  0.241068D+01  0.499685D+00  0.196329D+01  0.109816D+02
      2   0.108029D+01  0.499685D+00  0.212988D+01  0.956090D+00  0.544670D+01
      3  -0.334787D+00  0.196329D+01  0.956090D+00 -0.549195D+01 -0.287255D+01
                11            12            13            14            15 
      1   0.544670D+01 -0.287255D+01  0.848448D+01  0.325133D+00  0.838744D+00
      2  -0.357434D+00  0.105585D+01  0.325133D+00  0.572862D+01 -0.278433D+01
      3   0.105585D+01  0.167395D+01  0.838744D+00 -0.278433D+01  0.181977D+01
                16            17            18            19            20 
      1  -0.425918D+01  0.789312D+00  0.291267D+01  0.333575D+01  0.268293D+01
      2   0.789312D+00 -0.313944D+01  0.934175D+00  0.268293D+01 -0.120160D+01
      3   0.291267D+01  0.934175D+00 -0.124325D+01 -0.465417D+00  0.439168D+00
                21            22            23            24            25 
      1  -0.465417D+00  0.386806D+01  0.265633D+00  0.116102D+00 -0.118230D+01
      2   0.439168D+00  0.265633D+00 -0.247322D+01 -0.579467D+00  0.879439D+00
      3  -0.669071D+00  0.116102D+00 -0.579467D+00  0.596933D+00 -0.545393D+00
                26            27            28            29            30 
      1   0.879439D+00 -0.545393D+00 -0.127261D+01 -0.142120D+01  0.634668D+00
      2  -0.101797D+01 -0.489359D-01 -0.142120D+01 -0.181153D+01  0.135899D+00
      3  -0.489359D-01  0.559857D+01  0.634668D+00  0.135899D+00 -0.181918D+01
                31            32            33            34            35 
      1  -0.111822D+01 -0.205660D+01  0.323807D+00  0.876947D+00  0.341423D+00
      2  -0.205660D+01  0.399128D+01  0.825679D+00  0.341423D+00  0.892654D+00
      3   0.323807D+00  0.825679D+00 -0.975642D+00 -0.203990D+01 -0.931270D+00
                36            37            38            39            40 
      1  -0.203990D+01 -0.300791D+01 -0.200952D+01 -0.924177D-01 -0.104926D+01
      2  -0.931270D+00 -0.200952D+01  0.151898D+01  0.815616D-01  0.261052D+01
      3  -0.276795D+01 -0.924177D-01  0.815616D-01 -0.297073D+00  0.196323D+00
                41            42            43            44            45 
      1   0.261052D+01  0.196323D+00  0.793723D+00  0.261252D+00 -0.256364D+00
      2   0.621007D+01  0.195428D+00  0.261252D+00  0.639906D+00  0.374324D+00
      3   0.195428D+00  0.527332D+00 -0.256364D+00  0.374324D+00 -0.351082D+00
                46            47            48            49            50 
      1  -0.229509D+01 -0.318950D+01 -0.168418D+00 -0.468337D+01 -0.309702D+01
      2  -0.318950D+01 -0.269366D+01 -0.187402D+00 -0.309702D+01 -0.129464D+02
      3  -0.168418D+00 -0.187402D+00 -0.299353D+00 -0.179708D+00 -0.336885D+00
                51            52            53            54            55 
      1  -0.179708D+00 -0.391986D+00 -0.105534D+00 -0.113388D+01 -0.825816D+01
      2  -0.336885D+00 -0.105534D+00 -0.168760D+00 -0.306737D+01  0.187802D+01
      3  -0.250396D+01 -0.113388D+01 -0.306737D+01 -0.207169D+00  0.531318D+00
                56            57            58            59            60 
      1   0.187802D+01  0.531318D+00 -0.180873D+01 -0.383156D+01 -0.449332D-01
      2  -0.256653D+01 -0.160062D+00 -0.383156D+01 -0.803353D+00  0.839295D-01
      3  -0.160062D+00 -0.904773D+00 -0.449332D-01  0.839295D-01  0.490354D+00
                61            62            63            64            65 
      1   0.928833D+00 -0.235104D+00 -0.179424D+01  0.671807D+00 -0.576555D+00
      2  -0.235104D+00 -0.133248D-02  0.115513D+01 -0.576555D+00  0.326913D+00
      3  -0.179424D+01  0.115513D+01  0.751089D+00 -0.817249D+00 -0.102722D+00
                66            67            68            69            70 
      1  -0.817249D+00 -0.997646D+00  0.132570D+00  0.593633D-01 -0.213542D+01
      2  -0.102722D+00  0.132570D+00  0.479447D+00 -0.949878D+00 -0.129106D+00
      3   0.710991D+00  0.593633D-01 -0.949878D+00 -0.310007D+00  0.126653D-01
                71            72            73            74            75 
      1  -0.129106D+00  0.126653D-01 -0.220746D+00  0.164301D+00  0.931386D+00
      2  -0.138467D+01  0.128336D+00  0.164301D+00 -0.111322D+00  0.207581D+00
      3   0.128336D+00 -0.732254D+01  0.931386D+00  0.207581D+00 -0.637685D+00
                76            77            78            79            80 
      1   0.938275D+00 -0.433051D+00 -0.409828D-02  0.299962D+01  0.217933D+00
      2  -0.433051D+00 -0.598422D+00  0.897915D+00  0.217933D+00  0.113939D+01
      3  -0.409828D-02  0.897915D+00  0.168495D+00 -0.174151D+01 -0.136734D+01
                81            82            83            84            85 
      1  -0.174151D+01 -0.307649D+00 -0.486795D+00 -0.439966D+00 -0.217991D+01
      2  -0.136734D+01 -0.486795D+00 -0.138617D+00  0.906116D-01 -0.991236D+00
      3   0.720566D+01 -0.439966D+00  0.906116D-01  0.619546D-01 -0.627811D-01
                86            87            88            89            90 
      1  -0.991236D+00 -0.627811D-01 -0.169056D+01 -0.244747D+00 -0.399775D+00
      2  -0.684814D+01 -0.432469D+00 -0.244747D+00 -0.142315D+01 -0.104431D+01
      3  -0.432469D+00 -0.889129D+00 -0.399775D+00 -0.104431D+01 -0.114256D+00
                91            92            93            94            95 
      1   0.205131D+01  0.178041D+01 -0.169673D+00  0.482991D+01 -0.553520D-01
      2   0.178041D+01  0.521283D+00  0.542453D-01 -0.553520D-01  0.455128D+01
      3  -0.169673D+00  0.542453D-01 -0.354617D+00 -0.169540D+00  0.228261D+00
                96            97            98            99           100 
      1  -0.169540D+00 -0.199761D+00 -0.968523D-01 -0.643017D+00  0.182064D+01
      2   0.228261D+00 -0.968523D-01  0.510665D-01  0.541746D+00  0.171410D+01
      3   0.869662D+00 -0.643017D+00  0.541746D+00  0.131363D+00 -0.807641D+00
               101           102           103           104           105 
      1   0.171410D+01 -0.807641D+00  0.218936D+01  0.179237D+01 -0.728253D+00
      2   0.264038D+01 -0.861751D+00  0.179237D+01  0.374645D+01 -0.109306D+01
      3  -0.861751D+00  0.993013D+00 -0.728253D+00 -0.109306D+01  0.133619D+01
               106           107           108           109           110 
      1  -0.199752D+01 -0.100889D+01  0.106438D+01  0.339186D+00  0.549468D+00
      2  -0.100889D+01 -0.229418D+01  0.156102D+01  0.549468D+00  0.874919D+00
      3   0.106438D+01  0.156102D+01 -0.174523D+01  0.710804D+00  0.663120D+00
               111           112           113           114           115 
      1   0.710804D+00  0.527946D+00  0.396171D+00  0.347796D+00  0.180604D+01
      2   0.663120D+00  0.396171D+00  0.121421D+01  0.767069D+00  0.341466D+00
      3   0.112547D+01  0.347796D+00  0.767069D+00  0.814951D+00  0.131132D+01
               116           117           118           119           120 
      1   0.341466D+00  0.131132D+01  0.584902D+01 -0.328629D+01  0.142210D+01
      2   0.216055D+01  0.173884D+01 -0.328629D+01  0.292144D+01 -0.895945D+00
      3   0.173884D+01  0.502423D+01  0.142210D+01 -0.895945D+00  0.119770D+01
               121           122           123           124           125 
      1  -0.478033D+01  0.408318D+01 -0.149194D+01  0.204089D+01 -0.151028D+01
      2   0.408318D+01 -0.490064D+01  0.209751D+01 -0.151028D+01  0.241606D+01
      3  -0.149194D+01  0.209751D+01 -0.161016D+01  0.128976D+01 -0.930436D+00
               126 
      1   0.128976D+01
      2  -0.930436D+00
      3   0.532531D+00
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.105863D+01 -0.124366D+01  0.519560D+00  0.411077D+00  0.486065D+01
      2   0.612926D+01 -0.127587D+01 -0.235837D+01  0.188465D+01 -0.152527D+00
      3   0.650125D+01  0.341107D+01  0.640958D+00  0.124280D+02 -0.295028D+01
                 6             7             8             9            10 
      1  -0.292637D+01  0.461242D+01  0.372688D+01 -0.439682D+01 -0.331629D-01
      2  -0.108600D+01 -0.787290D+01 -0.620215D+00 -0.203811D+01 -0.116286D+02
      3  -0.286772D+01 -0.271712D+01 -0.261735D+01 -0.306397D+01 -0.202825D+02
                11            12            13            14            15 
      1   0.160660D+01  0.457274D+00  0.115072D+01  0.880126D+00 -0.595671D+01
      2   0.242157D+01  0.835895D+01  0.548254D+00 -0.800532D+01  0.595485D+01
      3  -0.269307D+01 -0.131968D+01  0.167065D+02 -0.193375D+02  0.758168D+01
                16            17            18            19            20 
      1  -0.303873D+00  0.987909D+01 -0.161170D+01 -0.203307D+01  0.573093D+00
      2  -0.103602D+02  0.349203D+01 -0.205891D+01  0.726114D+00 -0.717509D+00
      3  -0.785090D-01  0.891220D+01 -0.338998D+01  0.154701D+01 -0.612736D+01
                21            22            23            24            25 
      1  -0.793815D+00  0.323123D+00  0.383203D+00 -0.550887D+00 -0.212747D+01
      2   0.301744D+01  0.172694D+01 -0.122287D+01  0.325640D+01 -0.294710D+01
      3   0.690174D+00 -0.176137D+01 -0.237123D+01  0.207764D+00  0.108176D+00
                26            27            28            29            30 
      1   0.418033D+01 -0.160310D+00 -0.138531D+01 -0.132883D+01  0.551712D+01
      2  -0.664889D-02 -0.419200D+01 -0.688346D-01  0.110637D+01  0.552227D+01
      3   0.184081D+01  0.441712D+00 -0.284436D+01 -0.117055D+02  0.814244D+00
                31            32            33            34            35 
      1  -0.259101D+01 -0.391344D+01 -0.217198D+01  0.536057D+01  0.687201D+01
      2  -0.252399D-01  0.254415D+00 -0.124014D+01 -0.217704D+01 -0.381829D-01
      3   0.119400D+01  0.336166D+00  0.167593D+01  0.232230D+01  0.189564D+01
                36            37            38            39            40 
      1   0.513465D+01  0.110783D+01  0.762266D+00  0.370767D+00  0.165860D+01
      2   0.228120D+01 -0.362106D+01 -0.224887D+00 -0.662018D+01  0.167854D+00
      3  -0.616650D+01 -0.666561D+01  0.174544D+01 -0.503734D-01  0.793683D+00
                41            42            43            44            45 
      1  -0.645723D+00  0.927688D+01  0.897770D-01  0.918027D+01  0.796039D+00
      2   0.117421D+01 -0.265218D+01 -0.185055D+02 -0.175046D+01  0.346623D+01
      3   0.128189D+02 -0.101545D+01  0.767238D+00 -0.183218D+01  0.112279D+01
                46            47            48            49            50 
      1   0.129242D+00  0.221709D+00 -0.295812D+01  0.670027D-01  0.121704D+01
      2   0.260872D+00  0.449030D+00  0.587256D+01 -0.186033D+01 -0.382507D+00
      3  -0.119106D+01 -0.654654D+01 -0.418931D+00  0.991012D+01 -0.236463D+02
                51            52            53            54            55 
      1  -0.111491D+02 -0.550554D+00  0.950052D+00 -0.101335D+00 -0.101522D+01
      2   0.591088D+01  0.292672D+01  0.574496D+01 -0.285289D+00  0.480050D-03
      3  -0.374716D-01 -0.101244D+01  0.340598D-01 -0.561549D+01 -0.518625D+01
                56            57            58            59            60 
      1  -0.911018D+00  0.273258D+01 -0.396603D+00 -0.683409D+00 -0.377600D+01
      2   0.771745D+00  0.929632D+01  0.143745D+01 -0.954961D-01 -0.143172D+01
      3  -0.167895D+02 -0.408168D+00 -0.125190D+02 -0.870637D+01  0.176790D+00
                61            62            63            64            65 
      1   0.661975D+00  0.207688D+01 -0.536672D+00  0.431308D+00 -0.702395D+00
      2   0.633972D+01 -0.153588D+01 -0.276528D+01  0.227831D+01 -0.319204D+00
      3   0.182414D+00  0.158456D+01  0.225254D+01  0.175103D+00 -0.215439D+00
                66            67            68            69            70 
      1   0.103330D+00 -0.341967D+00 -0.393910D+00 -0.192806D+00  0.295743D+00
      2   0.446629D-01 -0.536892D+00  0.745513D+00 -0.314068D+00 -0.345817D+01
      3  -0.306674D+00  0.172707D+01  0.769435D-01 -0.113242D+00 -0.939983D-02
                71            72            73            74            75 
      1   0.258573D+01  0.953823D+00  0.968803D+00 -0.923831D+00 -0.104564D+01
      2   0.397340D-01  0.234703D+01  0.186568D+01  0.567162D+00  0.196285D+01
      3  -0.548580D+00  0.414615D+00  0.107434D+01 -0.172362D+01 -0.125840D+01
                76            77            78            79            80 
      1  -0.682975D+00  0.653467D-01 -0.100048D+00 -0.195671D+01  0.149250D+01
      2   0.738146D-02  0.110990D+01  0.433854D+00 -0.412762D+01 -0.369103D+00
      3  -0.798660D-01  0.240409D+00 -0.574660D+00 -0.334323D+01 -0.619892D+00
                81            82            83            84            85 
      1   0.589406D+01 -0.979014D+00 -0.313098D+00 -0.788185D+00 -0.692636D+00
      2   0.417937D+01 -0.113907D-01  0.659901D+00  0.169065D+01  0.879982D+00
      3   0.295127D+01  0.231281D+01 -0.192681D+00 -0.227869D-01  0.536432D+01
                86            87            88            89            90 
      1  -0.337488D+01 -0.278612D+01 -0.909419D+00 -0.104722D+01 -0.198654D+00
      2   0.116561D+01 -0.468036D+00 -0.723124D+00 -0.297782D+00 -0.594893D+00
      3   0.607938D+01  0.864180D+00  0.228367D+01  0.155772D+01  0.137880D+01
                91            92            93            94            95 
      1   0.808852D+00  0.721205D+00  0.746249D+00  0.536489D+00  0.953051D+00
      2  -0.639863D+00 -0.672095D+00 -0.149862D+01 -0.541396D+00 -0.980456D+00
      3   0.849347D+01  0.927489D+01 -0.723920D-02  0.120906D+02  0.169275D+02
                96            97            98            99           100 
      1  -0.108318D+01  0.923458D+00  0.102215D+01  0.134017D+00  0.209259D+01
      2  -0.246962D+01 -0.179440D+01 -0.175716D+01 -0.549025D-01  0.141057D+01
      3   0.620212D+00 -0.476726D+00 -0.397558D+00  0.611485D-01  0.625813D+01
               101           102           103           104           105 
      1   0.176293D+01 -0.322859D+01  0.193333D+01  0.245513D+01 -0.307581D+01
      2  -0.166744D+00 -0.160535D+00  0.299925D+00  0.669886D+00  0.439676D+00
      3   0.339738D+01 -0.210078D+01  0.673183D+01  0.401888D+01 -0.246828D+01
               106           107           108           109           110 
      1  -0.299002D+01 -0.212419D+01  0.346645D+01 -0.152664D+01 -0.478939D+00
      2  -0.191850D+01 -0.207414D-01 -0.147526D+00 -0.176041D+01  0.255581D+00
      3  -0.575439D+01 -0.299009D+01  0.321421D+01  0.232306D+01  0.612083D+00
               111           112           113           114           115 
      1  -0.314294D+01 -0.328251D+00 -0.168650D+01 -0.204836D+01 -0.358588D+01
      2  -0.609968D+00  0.370388D-01 -0.529840D+00  0.263592D+00 -0.291144D+01
      3   0.137261D+01  0.185513D+01  0.826117D+00  0.987076D+00  0.427034D+01
               116           117           118           119           120 
      1  -0.176464D+01 -0.103041D+02  0.375174D+00  0.253966D+00  0.151043D+01
      2  -0.396025D+00 -0.193829D+01  0.456707D+01 -0.265944D+01  0.556213D+01
      3   0.129481D+01  0.430017D+01  0.768982D+01 -0.103365D+02  0.217952D+01
               121           122           123           124           125 
      1  -0.555137D+00 -0.312288D+00 -0.353971D+01  0.274723D+00  0.859480D+00
      2  -0.402561D+01  0.624948D+01 -0.659748D+01  0.242746D+01 -0.227895D+01
      3  -0.933887D+01  0.154818D+02 -0.553020D+01  0.345766D+01 -0.811413D+01
               126 
      1   0.112609D+01
      2   0.229475D+01
      3   0.209869D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.458978D+02 -0.655589D+01  0.334751D+01 -0.127096D+02  0.814175D+01
      2   0.255165D+02  0.330322D+01 -0.352654D+01  0.725369D+01 -0.114561D+02
      3   0.203814D+02  0.325267D+01  0.179027D+00  0.545590D+01  0.331433D+01
      4  -0.634674D+01 -0.638797D+01 -0.228012D+01  0.613067D+01  0.184118D+01
      5   0.795498D+01 -0.166343D+01 -0.107624D+02  0.491578D+01  0.137320D+01
      6  -0.318455D+01  0.213293D+01 -0.142642D+01  0.950059D+00 -0.409194D+01
                 6             7             8             9            10 
      1   0.678336D+01  0.677772D+01  0.581251D+01  0.153397D+02  0.699814D+02
      2  -0.600503D+01 -0.729057D+01 -0.576145D+01 -0.195963D+01 -0.409751D+02
      3  -0.778334D+00  0.512847D+00 -0.510615D-01 -0.133801D+02 -0.290063D+02
      4   0.969794D+00  0.320604D+01  0.529371D+01  0.121233D+01  0.282542D+02
      5  -0.398641D+01  0.778116D+01  0.198806D+01 -0.370797D+01 -0.174964D+02
      6   0.272839D+01 -0.266444D+01  0.146159D+01  0.537974D+01  0.443944D+01
                11            12            13            14            15 
      1   0.271008D+02 -0.158835D+02  0.384682D+02 -0.101176D+02  0.117349D+00
      2  -0.136042D+02  0.619634D+01 -0.197368D+02  0.127047D+02  0.290159D+01
      3  -0.134966D+02  0.968712D+01 -0.187313D+02 -0.258707D+01 -0.301894D+01
      4   0.788490D+01  0.807293D+01  0.994503D+01  0.301257D+02 -0.159560D+02
      5   0.712910D+01  0.232674D+02  0.669690D+01 -0.153636D+02  0.105268D+02
      6  -0.187415D+01  0.478878D+00 -0.382875D+01  0.796871D+01  0.147604D+02
                16            17            18            19            20 
      1  -0.193451D+02 -0.159298D+00 -0.338563D+01 -0.333709D+00 -0.139962D+01
      2   0.794701D+01  0.252507D+00 -0.176732D+02  0.268301D+01  0.882519D+00
      3   0.113981D+02 -0.932087D-01  0.210588D+02 -0.234930D+01  0.517098D+00
      4   0.834556D+01 -0.176408D+02  0.511489D+01 -0.350103D+01  0.417407D+01
      5   0.283908D+02  0.623010D+01 -0.448401D+01  0.536835D+00  0.492079D+00
      6   0.344864D+00  0.124705D+02  0.582730D+01  0.701251D+00 -0.146236D+01
                21            22            23            24            25 
      1  -0.157120D+01  0.509831D+01  0.410456D+01  0.880980D+00 -0.599332D+01
      2  -0.335751D+00 -0.211299D+01 -0.682432D+01 -0.129097D+00  0.252642D+01
      3   0.190695D+01 -0.298532D+01  0.271976D+01 -0.751883D+00  0.346690D+01
      4   0.268634D+00 -0.730081D+01  0.633990D+01  0.587457D+00 -0.156694D+01
      5   0.119065D+01  0.379186D+00  0.102952D+01  0.384389D+01 -0.743213D+00
      6  -0.230763D-01 -0.160957D+01 -0.877471D-01 -0.287446D+01  0.510699D+00
                26            27            28            29            30 
      1  -0.139618D+00  0.714355D+01  0.158102D+02  0.576416D+01  0.570574D+00
      2  -0.253834D+01  0.830907D+01 -0.119792D+02 -0.928585D+01  0.271098D+01
      3   0.267796D+01 -0.154526D+02 -0.383098D+01  0.352169D+01 -0.328155D+01
      4  -0.143011D+01  0.680203D+00 -0.410573D+01 -0.182985D+01  0.160647D+01
      5  -0.427657D+00 -0.199374D+01  0.129502D+00  0.966907D+00  0.465991D+01
      6   0.838929D+00  0.113754D+01  0.305694D+01  0.259428D+01 -0.999997D+01
                31            32            33            34            35 
      1   0.204291D+01 -0.143063D+02 -0.252777D+01 -0.170285D+01 -0.119877D+01
      2  -0.707383D+01  0.227464D+02  0.478060D+01  0.404101D+01  0.522065D+01
      3   0.503093D+01 -0.844009D+01 -0.225283D+01 -0.233816D+01 -0.402188D+01
      4   0.326436D+01 -0.110812D+02  0.615685D+00  0.235770D+01  0.164199D+01
      5   0.500007D+00 -0.396218D+00 -0.279377D+01  0.358027D+01 -0.258506D+01
      6   0.262144D+01  0.592545D+01  0.119399D+01 -0.102281D+02 -0.292831D+01
                36            37            38            39            40 
      1   0.417216D+01 -0.702963D+01  0.116550D+02  0.342028D+00 -0.159439D+01
      2  -0.331114D+01  0.180586D+01 -0.107517D+02 -0.250828D+01 -0.365288D+01
      3  -0.861016D+00  0.522377D+01 -0.903343D+00  0.216625D+01  0.524727D+01
      4  -0.779464D+01  0.687667D+01 -0.150644D+02 -0.160802D+01 -0.244922D+02
      5   0.258657D-01 -0.258239D+00 -0.240352D+01 -0.930606D+01 -0.342862D+01
      6  -0.817749D+01 -0.672776D+00 -0.362387D+00  0.128419D+01 -0.919169D+00
                41            42            43            44            45 
      1   0.611464D+01  0.811530D+00  0.415020D+01 -0.236051D+01 -0.486657D+01
      2  -0.182776D+02  0.838547D+00 -0.398302D+01  0.838283D+00 -0.599062D+01
      3   0.121629D+02 -0.165008D+01 -0.167184D+00  0.152223D+01  0.108572D+02
      4  -0.292266D+02 -0.929761D+00 -0.209883D+01  0.148228D+01 -0.251437D+01
      5  -0.171191D+01 -0.330239D+01  0.211630D+01 -0.207250D+01  0.393270D+01
      6  -0.228602D+01 -0.135068D+02 -0.298306D+00  0.340028D+01 -0.944393D+00
                46            47            48            49            50 
      1   0.134858D+02  0.672415D+01  0.110433D+00  0.120197D+02 -0.217784D+02
      2  -0.281056D+01  0.228219D+01  0.262941D+00  0.156181D+01  0.424763D+02
      3  -0.106752D+02 -0.900634D+01 -0.373374D+00 -0.135815D+02 -0.206979D+02
      4   0.203790D+02  0.247595D+02  0.158209D+01  0.286332D+02  0.568570D+02
      5   0.167860D+01  0.191213D+01  0.954257D+01  0.198886D+01  0.286270D+01
      6   0.927582D+00  0.812256D+00  0.405215D+01  0.165258D+01  0.249362D+01
                51            52            53            54            55 
      1  -0.163823D+01 -0.314251D+00 -0.610582D+00 -0.372558D+01  0.540451D+02
      2   0.395252D+00  0.733693D+00 -0.138586D+00  0.255334D+01 -0.320249D+02
      3   0.124297D+01 -0.419442D+00  0.749168D+00  0.117225D+01 -0.220201D+02
      4   0.207859D+01  0.704177D+00  0.449323D+00  0.133038D+02 -0.211880D+02
      5   0.117884D+02  0.100834D+02  0.133864D+02  0.120719D+01 -0.310368D+01
      6   0.172804D+02  0.431532D+01  0.138290D+02  0.127172D+01  0.692625D+00
                56            57            58            59            60 
      1  -0.871516D+01 -0.137032D+01  0.586162D+01  0.122404D+02 -0.790932D+00
      2   0.213871D+01  0.207057D+01 -0.682059D+01 -0.441972D+01  0.278351D-01
      3   0.657644D+01 -0.700255D+00  0.958967D+00 -0.782065D+01  0.763097D+00
      4   0.213994D+02  0.169834D+01  0.200481D+02 -0.375755D+01 -0.113638D+01
      5   0.133507D+01  0.174195D+02 -0.334108D+00 -0.136649D+01 -0.436427D+01
      6  -0.312730D+00 -0.473540D+01 -0.841173D+00  0.595531D+00  0.754673D+01
                61            62            63            64            65 
      1  -0.232671D+01  0.931140D+00  0.633004D+01  0.104725D+01  0.210998D+00
      2   0.238729D+01 -0.206176D+00 -0.841185D+01 -0.372689D+01 -0.101424D+00
      3  -0.605784D-01 -0.724963D+00  0.208181D+01  0.267964D+01 -0.109573D+00
      4   0.161948D+01 -0.165367D+01 -0.604125D+01 -0.211886D+00  0.335706D+00
      5   0.157805D+02 -0.670584D+01 -0.553403D+01 -0.334491D+00 -0.317285D+00
      6  -0.216274D+01  0.527597D+01  0.113297D+01 -0.455839D+00  0.208476D+00
                66            67            68            69            70 
      1   0.118818D+01  0.350884D+00 -0.425699D+01 -0.235291D+00  0.127836D+01
      2   0.659998D+00  0.458219D+00  0.737516D+00 -0.934833D+00  0.934669D+00
      3  -0.184818D+01 -0.809104D+00  0.351947D+01  0.117012D+01 -0.221303D+01
      4  -0.476507D+00  0.215071D+01 -0.836006D+00  0.282815D+00  0.111876D+01
      5   0.397267D+01  0.155038D+00  0.551898D-01 -0.372075D+00  0.382966D+01
      6   0.277605D+00  0.280218D+00  0.405590D+00  0.589576D+01  0.650251D-01
                71            72            73            74            75 
      1   0.159823D+01 -0.176933D+02  0.177268D+01 -0.196471D+00  0.358758D+01
      2  -0.872959D+00 -0.123290D+02 -0.413016D+01 -0.538009D-01  0.823422D+00
      3  -0.725276D+00  0.300223D+02  0.235748D+01  0.250272D+00 -0.441100D+01
      4   0.814728D+00 -0.477991D+00  0.441623D+00  0.242627D+01 -0.837289D+00
      5   0.485191D-01  0.102879D+01 -0.191137D+01 -0.899756D-01  0.700944D+01
      6   0.388990D+01 -0.252890D+01 -0.723916D+00 -0.111433D+01  0.126782D+01
                76            77            78            79            80 
      1   0.234440D+01 -0.490484D+01  0.184316D+01  0.112105D+02  0.542573D+01
      2  -0.799490D+00  0.231592D+01 -0.140732D+01 -0.163444D+01 -0.130273D+01
      3  -0.154491D+01  0.258893D+01 -0.435841D+00 -0.957603D+01 -0.412300D+01
      4   0.150686D+00 -0.389253D-01  0.905599D+00 -0.183793D+01  0.550119D+00
      5  -0.384971D+00  0.890373D+00  0.624087D+00  0.176668D+01 -0.197357D+01
      6  -0.105387D+01 -0.207621D+01  0.460079D+01  0.248430D+01  0.562676D+01
                81            82            83            84            85 
      1  -0.245191D+02  0.192178D+01 -0.130898D+01 -0.306011D+00 -0.813741D+01
      2  -0.616502D+01  0.136631D+01  0.200650D+01  0.854634D+00  0.744302D+01
      3   0.306841D+02 -0.328809D+01 -0.697512D+00 -0.548622D+00  0.694389D+00
      4  -0.605147D+00  0.146968D+01  0.487686D+01  0.111056D+01  0.243671D+01
      5   0.480452D+01  0.198570D+00  0.624333D+00  0.219302D+01 -0.385487D+00
      6  -0.112729D+02  0.134871D+01  0.100200D+00  0.192444D+00  0.497404D-01
                86            87            88            89            90 
      1  -0.198840D+02 -0.592627D+00 -0.430944D+01 -0.388840D+01 -0.472626D+01
      2   0.283861D+02  0.233434D+01  0.360033D+01  0.519359D+01  0.308123D+01
      3  -0.850207D+01 -0.174171D+01  0.709112D+00 -0.130519D+01  0.164502D+01
      4  -0.724103D+01  0.140976D+00  0.683443D+00 -0.213705D+01 -0.895272D+00
      5  -0.456723D-01 -0.871430D+00  0.419901D+00 -0.117216D+01 -0.809344D+00
      6   0.635625D+00  0.392167D+01  0.115980D+01  0.493038D+01  0.123842D+01
                91            92            93            94            95 
      1  -0.139931D+02 -0.398525D+01  0.390769D+00 -0.164006D+02 -0.619098D+01
      2   0.110525D+02  0.102398D+01 -0.299747D+00  0.844242D+01  0.984791D+01
      3   0.294061D+01  0.296127D+01 -0.910224D-01  0.795820D+01 -0.365694D+01
      4  -0.296327D+01 -0.132704D+01 -0.399228D+00  0.726650D+01 -0.196086D+02
      5   0.117874D+01  0.209380D+00 -0.197115D+01  0.145189D+01 -0.356213D+00
      6  -0.296875D+00 -0.148182D+00 -0.144062D+01 -0.254521D+00  0.746091D+00
                96            97            98            99           100 
      1   0.268574D+00  0.876515D+00  0.171482D-01 -0.702053D+00 -0.232172D+01
      2  -0.128125D+00 -0.509550D+00 -0.582718D-01  0.453125D-01  0.554186D+01
      3  -0.140449D+00 -0.366965D+00  0.411236D-01  0.656740D+00 -0.322014D+01
      4  -0.960953D+00 -0.710793D-03 -0.255028D+00 -0.272284D+01  0.601219D+01
      5  -0.440319D+01  0.300855D+01 -0.244690D+01 -0.334482D+00 -0.192492D+01
      6   0.181481D+01 -0.170624D+01  0.256731D+01  0.183307D+00 -0.495920D+01
               101           102           103           104           105 
      1  -0.720391D+01  0.176147D+01 -0.467021D+01 -0.105340D+02  0.356152D+01
      2   0.113955D+02 -0.327220D+01  0.765603D+01  0.168921D+02 -0.585406D+01
      3  -0.419155D+01  0.151072D+01 -0.298582D+01 -0.635815D+01  0.229254D+01
      4   0.827387D+01 -0.348125D+01  0.792887D+01  0.724378D+01 -0.282165D+01
      5  -0.190747D+01  0.179320D+01 -0.419533D+00 -0.131807D+01  0.136656D+01
      6  -0.536876D+01  0.582578D+01 -0.435353D+01 -0.788743D+01  0.650282D+01
               106           107           108           109           110 
      1   0.261050D+01  0.677755D+01 -0.603408D+01 -0.120062D+01 -0.344869D+01
      2  -0.359539D+01 -0.836030D+01  0.452617D+01  0.830406D+00  0.383112D+01
      3   0.984886D+00  0.158275D+01  0.150791D+01  0.370211D+00 -0.382429D+00
      4  -0.467941D+01 -0.391029D+01  0.416284D+01  0.116588D+01  0.325822D+01
      5   0.199853D+01  0.169922D+01 -0.202769D+01  0.136707D+01  0.108235D+01
      6   0.573700D+01  0.955964D+01 -0.809795D+01  0.267141D+01  0.305640D+01
               111           112           113           114           115 
      1  -0.221481D+01 -0.699940D+00 -0.376385D+01 -0.240536D+01 -0.142043D+01
      2   0.828548D+00  0.113494D+01  0.426845D+01  0.298960D+01 -0.434669D+00
      3   0.138626D+01 -0.434997D+00 -0.504602D+00 -0.584238D+00  0.185510D+01
      4   0.235670D+01  0.332180D+01  0.210664D+01  0.153834D+01  0.417733D+01
      5   0.179239D+01  0.176629D+00  0.844014D+00  0.126882D+01  0.218969D+01
      6   0.571619D+01  0.202549D+01  0.364780D+01  0.570841D+01  0.557429D+01
               116           117           118           119           120 
      1  -0.642431D+01 -0.100060D+02  0.329964D+02 -0.191895D+02  0.873288D+01
      2   0.506173D+01 -0.536063D+00 -0.132916D+02  0.720739D+01 -0.380774D+01
      3   0.136258D+01  0.105421D+02 -0.197049D+02  0.119821D+02 -0.492514D+01
      4   0.190543D+01  0.378655D+01 -0.266938D+02  0.230030D+02 -0.722372D+01
      5   0.925430D+00  0.196486D+01  0.109990D+02 -0.698010D+01  0.935950D+01
      6   0.875065D+01  0.186997D+02 -0.354480D+01  0.173836D+01 -0.146958D+01
               121           122           123           124           125 
      1  -0.216997D+02  0.146140D+02 -0.633598D+01  0.916548D+01 -0.604053D+01
      2   0.569816D+01  0.164569D+01  0.710130D+00 -0.406561D+01  0.241234D+01
      3   0.160015D+02 -0.162597D+02  0.562585D+01 -0.509987D+01  0.362819D+01
      4   0.307294D+02 -0.331356D+02  0.136997D+02 -0.120287D+02  0.148894D+02
      5  -0.113116D+02  0.135032D+02 -0.932505D+01  0.100108D+02 -0.730523D+01
      6   0.429528D+01 -0.559950D+01  0.458788D+01 -0.354268D+01  0.610990D+01
               126 
      1   0.256594D+01
      2  -0.224576D+01
      3  -0.320179D+00
      4  -0.720912D+01
      5   0.494159D+01
      6  -0.345943D+01
 Leave Link  716 at Fri Aug 13 11:19:04 2021, MaxMem=  6442450944 cpu:               0.7 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.902130D+02 -0.411227D+00 -0.985771D+00
      2  -0.411227D+00  0.757825D+02  0.389571D+00
      3  -0.985771D+00  0.389571D+00  0.601607D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.269325D+00 -0.301970D+01 -0.160376D+01
      2   0.361128D+01 -0.775050D+00  0.326911D+02
      3   0.572066D+01 -0.107120D+02  0.114252D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.895601D+02 -0.406461D+01  0.232784D+01
      2  -0.522268D+02 -0.740348D+00 -0.271484D+00
      3  -0.373333D+02  0.480496D+01 -0.205635D+01
      4  -0.792587D+01  0.146740D+02 -0.363924D+01
      5   0.613531D+01 -0.507968D+01  0.628247D+02
      6  -0.146314D+01  0.263678D+01  0.292125D+01
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.968718D+01 -0.324606D+01  0.160305D+01 -0.422057D+01  0.859248D+00
      2  -0.324606D+01  0.767778D-01 -0.520154D+00  0.859248D+00  0.264881D+01
      3   0.160305D+01 -0.520154D+00 -0.781334D+00  0.799122D+00  0.108029D+01
                 6             7             8             9            10 
      1   0.799122D+00  0.241068D+01  0.499685D+00  0.196329D+01  0.109816D+02
      2   0.108029D+01  0.499685D+00  0.212988D+01  0.956090D+00  0.544670D+01
      3  -0.334787D+00  0.196329D+01  0.956090D+00 -0.549195D+01 -0.287255D+01
                11            12            13            14            15 
      1   0.544670D+01 -0.287255D+01  0.848448D+01  0.325133D+00  0.838744D+00
      2  -0.357434D+00  0.105585D+01  0.325133D+00  0.572862D+01 -0.278433D+01
      3   0.105585D+01  0.167395D+01  0.838744D+00 -0.278433D+01  0.181977D+01
                16            17            18            19            20 
      1  -0.425918D+01  0.789312D+00  0.291267D+01  0.333575D+01  0.268293D+01
      2   0.789312D+00 -0.313944D+01  0.934175D+00  0.268293D+01 -0.120160D+01
      3   0.291267D+01  0.934175D+00 -0.124325D+01 -0.465417D+00  0.439168D+00
                21            22            23            24            25 
      1  -0.465417D+00  0.386806D+01  0.265633D+00  0.116102D+00 -0.118230D+01
      2   0.439168D+00  0.265633D+00 -0.247322D+01 -0.579467D+00  0.879439D+00
      3  -0.669071D+00  0.116102D+00 -0.579467D+00  0.596933D+00 -0.545393D+00
                26            27            28            29            30 
      1   0.879439D+00 -0.545393D+00 -0.127261D+01 -0.142120D+01  0.634668D+00
      2  -0.101797D+01 -0.489359D-01 -0.142120D+01 -0.181153D+01  0.135899D+00
      3  -0.489359D-01  0.559857D+01  0.634668D+00  0.135899D+00 -0.181918D+01
                31            32            33            34            35 
      1  -0.111822D+01 -0.205660D+01  0.323807D+00  0.876947D+00  0.341423D+00
      2  -0.205660D+01  0.399128D+01  0.825679D+00  0.341423D+00  0.892654D+00
      3   0.323807D+00  0.825679D+00 -0.975642D+00 -0.203990D+01 -0.931270D+00
                36            37            38            39            40 
      1  -0.203990D+01 -0.300791D+01 -0.200952D+01 -0.924177D-01 -0.104926D+01
      2  -0.931270D+00 -0.200952D+01  0.151898D+01  0.815616D-01  0.261052D+01
      3  -0.276795D+01 -0.924177D-01  0.815616D-01 -0.297073D+00  0.196323D+00
                41            42            43            44            45 
      1   0.261052D+01  0.196323D+00  0.793723D+00  0.261252D+00 -0.256364D+00
      2   0.621007D+01  0.195428D+00  0.261252D+00  0.639906D+00  0.374324D+00
      3   0.195428D+00  0.527332D+00 -0.256364D+00  0.374324D+00 -0.351082D+00
                46            47            48            49            50 
      1  -0.229509D+01 -0.318950D+01 -0.168418D+00 -0.468337D+01 -0.309702D+01
      2  -0.318950D+01 -0.269366D+01 -0.187402D+00 -0.309702D+01 -0.129464D+02
      3  -0.168418D+00 -0.187402D+00 -0.299353D+00 -0.179708D+00 -0.336885D+00
                51            52            53            54            55 
      1  -0.179708D+00 -0.391986D+00 -0.105534D+00 -0.113388D+01 -0.825816D+01
      2  -0.336885D+00 -0.105534D+00 -0.168760D+00 -0.306737D+01  0.187802D+01
      3  -0.250396D+01 -0.113388D+01 -0.306737D+01 -0.207169D+00  0.531318D+00
                56            57            58            59            60 
      1   0.187802D+01  0.531318D+00 -0.180873D+01 -0.383156D+01 -0.449332D-01
      2  -0.256653D+01 -0.160062D+00 -0.383156D+01 -0.803353D+00  0.839295D-01
      3  -0.160062D+00 -0.904773D+00 -0.449332D-01  0.839295D-01  0.490354D+00
                61            62            63            64            65 
      1   0.928833D+00 -0.235104D+00 -0.179424D+01  0.671807D+00 -0.576555D+00
      2  -0.235104D+00 -0.133248D-02  0.115513D+01 -0.576555D+00  0.326913D+00
      3  -0.179424D+01  0.115513D+01  0.751089D+00 -0.817249D+00 -0.102722D+00
                66            67            68            69            70 
      1  -0.817249D+00 -0.997646D+00  0.132570D+00  0.593633D-01 -0.213542D+01
      2  -0.102722D+00  0.132570D+00  0.479447D+00 -0.949878D+00 -0.129106D+00
      3   0.710991D+00  0.593633D-01 -0.949878D+00 -0.310007D+00  0.126653D-01
                71            72            73            74            75 
      1  -0.129106D+00  0.126653D-01 -0.220746D+00  0.164301D+00  0.931386D+00
      2  -0.138467D+01  0.128336D+00  0.164301D+00 -0.111322D+00  0.207581D+00
      3   0.128336D+00 -0.732254D+01  0.931386D+00  0.207581D+00 -0.637685D+00
                76            77            78            79            80 
      1   0.938275D+00 -0.433051D+00 -0.409828D-02  0.299962D+01  0.217933D+00
      2  -0.433051D+00 -0.598422D+00  0.897915D+00  0.217933D+00  0.113939D+01
      3  -0.409828D-02  0.897915D+00  0.168495D+00 -0.174151D+01 -0.136734D+01
                81            82            83            84            85 
      1  -0.174151D+01 -0.307649D+00 -0.486795D+00 -0.439966D+00 -0.217991D+01
      2  -0.136734D+01 -0.486795D+00 -0.138617D+00  0.906116D-01 -0.991236D+00
      3   0.720566D+01 -0.439966D+00  0.906116D-01  0.619546D-01 -0.627811D-01
                86            87            88            89            90 
      1  -0.991236D+00 -0.627811D-01 -0.169056D+01 -0.244747D+00 -0.399775D+00
      2  -0.684814D+01 -0.432469D+00 -0.244747D+00 -0.142315D+01 -0.104431D+01
      3  -0.432469D+00 -0.889129D+00 -0.399775D+00 -0.104431D+01 -0.114256D+00
                91            92            93            94            95 
      1   0.205131D+01  0.178041D+01 -0.169673D+00  0.482991D+01 -0.553520D-01
      2   0.178041D+01  0.521283D+00  0.542453D-01 -0.553520D-01  0.455128D+01
      3  -0.169673D+00  0.542453D-01 -0.354617D+00 -0.169540D+00  0.228261D+00
                96            97            98            99           100 
      1  -0.169540D+00 -0.199761D+00 -0.968523D-01 -0.643017D+00  0.182064D+01
      2   0.228261D+00 -0.968523D-01  0.510665D-01  0.541746D+00  0.171410D+01
      3   0.869662D+00 -0.643017D+00  0.541746D+00  0.131363D+00 -0.807641D+00
               101           102           103           104           105 
      1   0.171410D+01 -0.807641D+00  0.218936D+01  0.179237D+01 -0.728253D+00
      2   0.264038D+01 -0.861751D+00  0.179237D+01  0.374645D+01 -0.109306D+01
      3  -0.861751D+00  0.993013D+00 -0.728253D+00 -0.109306D+01  0.133619D+01
               106           107           108           109           110 
      1  -0.199752D+01 -0.100889D+01  0.106438D+01  0.339186D+00  0.549468D+00
      2  -0.100889D+01 -0.229418D+01  0.156102D+01  0.549468D+00  0.874919D+00
      3   0.106438D+01  0.156102D+01 -0.174523D+01  0.710804D+00  0.663120D+00
               111           112           113           114           115 
      1   0.710804D+00  0.527946D+00  0.396171D+00  0.347796D+00  0.180604D+01
      2   0.663120D+00  0.396171D+00  0.121421D+01  0.767069D+00  0.341466D+00
      3   0.112547D+01  0.347796D+00  0.767069D+00  0.814951D+00  0.131132D+01
               116           117           118           119           120 
      1   0.341466D+00  0.131132D+01  0.584902D+01 -0.328629D+01  0.142210D+01
      2   0.216055D+01  0.173884D+01 -0.328629D+01  0.292144D+01 -0.895945D+00
      3   0.173884D+01  0.502423D+01  0.142210D+01 -0.895945D+00  0.119770D+01
               121           122           123           124           125 
      1  -0.478033D+01  0.408318D+01 -0.149194D+01  0.204089D+01 -0.151028D+01
      2   0.408318D+01 -0.490064D+01  0.209751D+01 -0.151028D+01  0.241606D+01
      3  -0.149194D+01  0.209751D+01 -0.161016D+01  0.128976D+01 -0.930436D+00
               126 
      1   0.128976D+01
      2  -0.930436D+00
      3   0.532531D+00
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.105863D+01 -0.124366D+01  0.519560D+00  0.411077D+00  0.486065D+01
      2   0.612926D+01 -0.127587D+01 -0.235837D+01  0.188465D+01 -0.152527D+00
      3   0.650125D+01  0.341107D+01  0.640958D+00  0.124280D+02 -0.295028D+01
                 6             7             8             9            10 
      1  -0.292637D+01  0.461242D+01  0.372688D+01 -0.439682D+01 -0.331629D-01
      2  -0.108600D+01 -0.787290D+01 -0.620215D+00 -0.203811D+01 -0.116286D+02
      3  -0.286772D+01 -0.271712D+01 -0.261735D+01 -0.306397D+01 -0.202825D+02
                11            12            13            14            15 
      1   0.160660D+01  0.457274D+00  0.115072D+01  0.880126D+00 -0.595671D+01
      2   0.242157D+01  0.835895D+01  0.548254D+00 -0.800532D+01  0.595485D+01
      3  -0.269307D+01 -0.131968D+01  0.167065D+02 -0.193375D+02  0.758168D+01
                16            17            18            19            20 
      1  -0.303873D+00  0.987909D+01 -0.161170D+01 -0.203307D+01  0.573093D+00
      2  -0.103602D+02  0.349203D+01 -0.205891D+01  0.726114D+00 -0.717509D+00
      3  -0.785090D-01  0.891220D+01 -0.338998D+01  0.154701D+01 -0.612736D+01
                21            22            23            24            25 
      1  -0.793815D+00  0.323123D+00  0.383203D+00 -0.550887D+00 -0.212747D+01
      2   0.301744D+01  0.172694D+01 -0.122287D+01  0.325640D+01 -0.294710D+01
      3   0.690174D+00 -0.176137D+01 -0.237123D+01  0.207764D+00  0.108176D+00
                26            27            28            29            30 
      1   0.418033D+01 -0.160310D+00 -0.138531D+01 -0.132883D+01  0.551712D+01
      2  -0.664889D-02 -0.419200D+01 -0.688346D-01  0.110637D+01  0.552227D+01
      3   0.184081D+01  0.441712D+00 -0.284436D+01 -0.117055D+02  0.814244D+00
                31            32            33            34            35 
      1  -0.259101D+01 -0.391344D+01 -0.217198D+01  0.536057D+01  0.687201D+01
      2  -0.252399D-01  0.254415D+00 -0.124014D+01 -0.217704D+01 -0.381829D-01
      3   0.119400D+01  0.336166D+00  0.167593D+01  0.232230D+01  0.189564D+01
                36            37            38            39            40 
      1   0.513465D+01  0.110783D+01  0.762266D+00  0.370767D+00  0.165860D+01
      2   0.228120D+01 -0.362106D+01 -0.224887D+00 -0.662018D+01  0.167854D+00
      3  -0.616650D+01 -0.666561D+01  0.174544D+01 -0.503734D-01  0.793683D+00
                41            42            43            44            45 
      1  -0.645723D+00  0.927688D+01  0.897770D-01  0.918027D+01  0.796039D+00
      2   0.117421D+01 -0.265218D+01 -0.185055D+02 -0.175046D+01  0.346623D+01
      3   0.128189D+02 -0.101545D+01  0.767238D+00 -0.183218D+01  0.112279D+01
                46            47            48            49            50 
      1   0.129242D+00  0.221709D+00 -0.295812D+01  0.670027D-01  0.121704D+01
      2   0.260872D+00  0.449030D+00  0.587256D+01 -0.186033D+01 -0.382507D+00
      3  -0.119106D+01 -0.654654D+01 -0.418931D+00  0.991012D+01 -0.236463D+02
                51            52            53            54            55 
      1  -0.111491D+02 -0.550554D+00  0.950052D+00 -0.101335D+00 -0.101522D+01
      2   0.591088D+01  0.292672D+01  0.574496D+01 -0.285289D+00  0.480050D-03
      3  -0.374716D-01 -0.101244D+01  0.340598D-01 -0.561549D+01 -0.518625D+01
                56            57            58            59            60 
      1  -0.911018D+00  0.273258D+01 -0.396603D+00 -0.683409D+00 -0.377600D+01
      2   0.771745D+00  0.929632D+01  0.143745D+01 -0.954961D-01 -0.143172D+01
      3  -0.167895D+02 -0.408168D+00 -0.125190D+02 -0.870637D+01  0.176790D+00
                61            62            63            64            65 
      1   0.661975D+00  0.207688D+01 -0.536672D+00  0.431308D+00 -0.702395D+00
      2   0.633972D+01 -0.153588D+01 -0.276528D+01  0.227831D+01 -0.319204D+00
      3   0.182414D+00  0.158456D+01  0.225254D+01  0.175103D+00 -0.215439D+00
                66            67            68            69            70 
      1   0.103330D+00 -0.341967D+00 -0.393910D+00 -0.192806D+00  0.295743D+00
      2   0.446629D-01 -0.536892D+00  0.745513D+00 -0.314068D+00 -0.345817D+01
      3  -0.306674D+00  0.172707D+01  0.769435D-01 -0.113242D+00 -0.939983D-02
                71            72            73            74            75 
      1   0.258573D+01  0.953823D+00  0.968803D+00 -0.923831D+00 -0.104564D+01
      2   0.397340D-01  0.234703D+01  0.186568D+01  0.567162D+00  0.196285D+01
      3  -0.548580D+00  0.414615D+00  0.107434D+01 -0.172362D+01 -0.125840D+01
                76            77            78            79            80 
      1  -0.682975D+00  0.653467D-01 -0.100048D+00 -0.195671D+01  0.149250D+01
      2   0.738146D-02  0.110990D+01  0.433854D+00 -0.412762D+01 -0.369103D+00
      3  -0.798660D-01  0.240409D+00 -0.574660D+00 -0.334323D+01 -0.619892D+00
                81            82            83            84            85 
      1   0.589406D+01 -0.979014D+00 -0.313098D+00 -0.788185D+00 -0.692636D+00
      2   0.417937D+01 -0.113907D-01  0.659901D+00  0.169065D+01  0.879982D+00
      3   0.295127D+01  0.231281D+01 -0.192681D+00 -0.227869D-01  0.536432D+01
                86            87            88            89            90 
      1  -0.337488D+01 -0.278612D+01 -0.909419D+00 -0.104722D+01 -0.198654D+00
      2   0.116561D+01 -0.468036D+00 -0.723124D+00 -0.297782D+00 -0.594893D+00
      3   0.607938D+01  0.864180D+00  0.228367D+01  0.155772D+01  0.137880D+01
                91            92            93            94            95 
      1   0.808852D+00  0.721205D+00  0.746249D+00  0.536489D+00  0.953051D+00
      2  -0.639863D+00 -0.672095D+00 -0.149862D+01 -0.541396D+00 -0.980456D+00
      3   0.849347D+01  0.927489D+01 -0.723920D-02  0.120906D+02  0.169275D+02
                96            97            98            99           100 
      1  -0.108318D+01  0.923458D+00  0.102215D+01  0.134017D+00  0.209259D+01
      2  -0.246962D+01 -0.179440D+01 -0.175716D+01 -0.549025D-01  0.141057D+01
      3   0.620212D+00 -0.476726D+00 -0.397558D+00  0.611485D-01  0.625813D+01
               101           102           103           104           105 
      1   0.176293D+01 -0.322859D+01  0.193333D+01  0.245513D+01 -0.307581D+01
      2  -0.166744D+00 -0.160535D+00  0.299925D+00  0.669886D+00  0.439676D+00
      3   0.339738D+01 -0.210078D+01  0.673183D+01  0.401888D+01 -0.246828D+01
               106           107           108           109           110 
      1  -0.299002D+01 -0.212419D+01  0.346645D+01 -0.152664D+01 -0.478939D+00
      2  -0.191850D+01 -0.207414D-01 -0.147526D+00 -0.176041D+01  0.255581D+00
      3  -0.575439D+01 -0.299009D+01  0.321421D+01  0.232306D+01  0.612083D+00
               111           112           113           114           115 
      1  -0.314294D+01 -0.328251D+00 -0.168650D+01 -0.204836D+01 -0.358588D+01
      2  -0.609968D+00  0.370388D-01 -0.529840D+00  0.263592D+00 -0.291144D+01
      3   0.137261D+01  0.185513D+01  0.826117D+00  0.987076D+00  0.427034D+01
               116           117           118           119           120 
      1  -0.176464D+01 -0.103041D+02  0.375174D+00  0.253966D+00  0.151043D+01
      2  -0.396025D+00 -0.193829D+01  0.456707D+01 -0.265944D+01  0.556213D+01
      3   0.129481D+01  0.430017D+01  0.768982D+01 -0.103365D+02  0.217952D+01
               121           122           123           124           125 
      1  -0.555137D+00 -0.312288D+00 -0.353971D+01  0.274723D+00  0.859480D+00
      2  -0.402561D+01  0.624948D+01 -0.659748D+01  0.242746D+01 -0.227895D+01
      3  -0.933887D+01  0.154818D+02 -0.553020D+01  0.345766D+01 -0.811413D+01
               126 
      1   0.112609D+01
      2   0.229475D+01
      3   0.209869D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.458978D+02 -0.655589D+01  0.334751D+01 -0.127096D+02  0.814175D+01
      2   0.255165D+02  0.330322D+01 -0.352654D+01  0.725369D+01 -0.114561D+02
      3   0.203814D+02  0.325267D+01  0.179027D+00  0.545590D+01  0.331433D+01
      4  -0.634674D+01 -0.638797D+01 -0.228012D+01  0.613067D+01  0.184118D+01
      5   0.795498D+01 -0.166343D+01 -0.107624D+02  0.491578D+01  0.137320D+01
      6  -0.318455D+01  0.213293D+01 -0.142642D+01  0.950059D+00 -0.409194D+01
                 6             7             8             9            10 
      1   0.678336D+01  0.677772D+01  0.581251D+01  0.153397D+02  0.699814D+02
      2  -0.600503D+01 -0.729057D+01 -0.576145D+01 -0.195963D+01 -0.409751D+02
      3  -0.778334D+00  0.512847D+00 -0.510615D-01 -0.133801D+02 -0.290063D+02
      4   0.969794D+00  0.320604D+01  0.529371D+01  0.121233D+01  0.282542D+02
      5  -0.398641D+01  0.778116D+01  0.198806D+01 -0.370797D+01 -0.174964D+02
      6   0.272839D+01 -0.266444D+01  0.146159D+01  0.537974D+01  0.443944D+01
                11            12            13            14            15 
      1   0.271008D+02 -0.158835D+02  0.384682D+02 -0.101176D+02  0.117349D+00
      2  -0.136042D+02  0.619634D+01 -0.197368D+02  0.127047D+02  0.290159D+01
      3  -0.134966D+02  0.968712D+01 -0.187313D+02 -0.258707D+01 -0.301894D+01
      4   0.788490D+01  0.807293D+01  0.994503D+01  0.301257D+02 -0.159560D+02
      5   0.712910D+01  0.232674D+02  0.669690D+01 -0.153636D+02  0.105268D+02
      6  -0.187415D+01  0.478878D+00 -0.382875D+01  0.796871D+01  0.147604D+02
                16            17            18            19            20 
      1  -0.193451D+02 -0.159298D+00 -0.338563D+01 -0.333709D+00 -0.139962D+01
      2   0.794701D+01  0.252507D+00 -0.176732D+02  0.268301D+01  0.882519D+00
      3   0.113981D+02 -0.932087D-01  0.210588D+02 -0.234930D+01  0.517098D+00
      4   0.834556D+01 -0.176408D+02  0.511489D+01 -0.350103D+01  0.417407D+01
      5   0.283908D+02  0.623010D+01 -0.448401D+01  0.536835D+00  0.492079D+00
      6   0.344864D+00  0.124705D+02  0.582730D+01  0.701251D+00 -0.146236D+01
                21            22            23            24            25 
      1  -0.157120D+01  0.509831D+01  0.410456D+01  0.880980D+00 -0.599332D+01
      2  -0.335751D+00 -0.211299D+01 -0.682432D+01 -0.129097D+00  0.252642D+01
      3   0.190695D+01 -0.298532D+01  0.271976D+01 -0.751883D+00  0.346690D+01
      4   0.268634D+00 -0.730081D+01  0.633990D+01  0.587457D+00 -0.156694D+01
      5   0.119065D+01  0.379186D+00  0.102952D+01  0.384389D+01 -0.743213D+00
      6  -0.230763D-01 -0.160957D+01 -0.877471D-01 -0.287446D+01  0.510699D+00
                26            27            28            29            30 
      1  -0.139618D+00  0.714355D+01  0.158102D+02  0.576416D+01  0.570574D+00
      2  -0.253834D+01  0.830907D+01 -0.119792D+02 -0.928585D+01  0.271098D+01
      3   0.267796D+01 -0.154526D+02 -0.383098D+01  0.352169D+01 -0.328155D+01
      4  -0.143011D+01  0.680203D+00 -0.410573D+01 -0.182985D+01  0.160647D+01
      5  -0.427657D+00 -0.199374D+01  0.129502D+00  0.966907D+00  0.465991D+01
      6   0.838929D+00  0.113754D+01  0.305694D+01  0.259428D+01 -0.999997D+01
                31            32            33            34            35 
      1   0.204291D+01 -0.143063D+02 -0.252777D+01 -0.170285D+01 -0.119877D+01
      2  -0.707383D+01  0.227464D+02  0.478060D+01  0.404101D+01  0.522065D+01
      3   0.503093D+01 -0.844009D+01 -0.225283D+01 -0.233816D+01 -0.402188D+01
      4   0.326436D+01 -0.110812D+02  0.615685D+00  0.235770D+01  0.164199D+01
      5   0.500007D+00 -0.396218D+00 -0.279377D+01  0.358027D+01 -0.258506D+01
      6   0.262144D+01  0.592545D+01  0.119399D+01 -0.102281D+02 -0.292831D+01
                36            37            38            39            40 
      1   0.417216D+01 -0.702963D+01  0.116550D+02  0.342028D+00 -0.159439D+01
      2  -0.331114D+01  0.180586D+01 -0.107517D+02 -0.250828D+01 -0.365288D+01
      3  -0.861016D+00  0.522377D+01 -0.903343D+00  0.216625D+01  0.524727D+01
      4  -0.779464D+01  0.687667D+01 -0.150644D+02 -0.160802D+01 -0.244922D+02
      5   0.258657D-01 -0.258239D+00 -0.240352D+01 -0.930606D+01 -0.342862D+01
      6  -0.817749D+01 -0.672776D+00 -0.362387D+00  0.128419D+01 -0.919169D+00
                41            42            43            44            45 
      1   0.611464D+01  0.811530D+00  0.415020D+01 -0.236051D+01 -0.486657D+01
      2  -0.182776D+02  0.838547D+00 -0.398302D+01  0.838283D+00 -0.599062D+01
      3   0.121629D+02 -0.165008D+01 -0.167184D+00  0.152223D+01  0.108572D+02
      4  -0.292266D+02 -0.929761D+00 -0.209883D+01  0.148228D+01 -0.251437D+01
      5  -0.171191D+01 -0.330239D+01  0.211630D+01 -0.207250D+01  0.393270D+01
      6  -0.228602D+01 -0.135068D+02 -0.298306D+00  0.340028D+01 -0.944393D+00
                46            47            48            49            50 
      1   0.134858D+02  0.672415D+01  0.110433D+00  0.120197D+02 -0.217784D+02
      2  -0.281056D+01  0.228219D+01  0.262941D+00  0.156181D+01  0.424763D+02
      3  -0.106752D+02 -0.900634D+01 -0.373374D+00 -0.135815D+02 -0.206979D+02
      4   0.203790D+02  0.247595D+02  0.158209D+01  0.286332D+02  0.568570D+02
      5   0.167860D+01  0.191213D+01  0.954257D+01  0.198886D+01  0.286270D+01
      6   0.927582D+00  0.812256D+00  0.405215D+01  0.165258D+01  0.249362D+01
                51            52            53            54            55 
      1  -0.163823D+01 -0.314251D+00 -0.610582D+00 -0.372558D+01  0.540451D+02
      2   0.395252D+00  0.733693D+00 -0.138586D+00  0.255334D+01 -0.320249D+02
      3   0.124297D+01 -0.419442D+00  0.749168D+00  0.117225D+01 -0.220201D+02
      4   0.207859D+01  0.704177D+00  0.449323D+00  0.133038D+02 -0.211880D+02
      5   0.117884D+02  0.100834D+02  0.133864D+02  0.120719D+01 -0.310368D+01
      6   0.172804D+02  0.431532D+01  0.138290D+02  0.127172D+01  0.692625D+00
                56            57            58            59            60 
      1  -0.871516D+01 -0.137032D+01  0.586162D+01  0.122404D+02 -0.790932D+00
      2   0.213871D+01  0.207057D+01 -0.682059D+01 -0.441972D+01  0.278351D-01
      3   0.657644D+01 -0.700255D+00  0.958967D+00 -0.782065D+01  0.763097D+00
      4   0.213994D+02  0.169834D+01  0.200481D+02 -0.375755D+01 -0.113638D+01
      5   0.133507D+01  0.174195D+02 -0.334108D+00 -0.136649D+01 -0.436427D+01
      6  -0.312730D+00 -0.473540D+01 -0.841173D+00  0.595531D+00  0.754673D+01
                61            62            63            64            65 
      1  -0.232671D+01  0.931140D+00  0.633004D+01  0.104725D+01  0.210998D+00
      2   0.238729D+01 -0.206176D+00 -0.841185D+01 -0.372689D+01 -0.101424D+00
      3  -0.605784D-01 -0.724963D+00  0.208181D+01  0.267964D+01 -0.109573D+00
      4   0.161948D+01 -0.165367D+01 -0.604125D+01 -0.211886D+00  0.335706D+00
      5   0.157805D+02 -0.670584D+01 -0.553403D+01 -0.334491D+00 -0.317285D+00
      6  -0.216274D+01  0.527597D+01  0.113297D+01 -0.455839D+00  0.208476D+00
                66            67            68            69            70 
      1   0.118818D+01  0.350884D+00 -0.425699D+01 -0.235291D+00  0.127836D+01
      2   0.659998D+00  0.458219D+00  0.737516D+00 -0.934833D+00  0.934669D+00
      3  -0.184818D+01 -0.809104D+00  0.351947D+01  0.117012D+01 -0.221303D+01
      4  -0.476507D+00  0.215071D+01 -0.836006D+00  0.282815D+00  0.111876D+01
      5   0.397267D+01  0.155038D+00  0.551898D-01 -0.372075D+00  0.382966D+01
      6   0.277605D+00  0.280218D+00  0.405590D+00  0.589576D+01  0.650251D-01
                71            72            73            74            75 
      1   0.159823D+01 -0.176933D+02  0.177268D+01 -0.196471D+00  0.358758D+01
      2  -0.872959D+00 -0.123290D+02 -0.413016D+01 -0.538009D-01  0.823422D+00
      3  -0.725276D+00  0.300223D+02  0.235748D+01  0.250272D+00 -0.441100D+01
      4   0.814728D+00 -0.477991D+00  0.441623D+00  0.242627D+01 -0.837289D+00
      5   0.485191D-01  0.102879D+01 -0.191137D+01 -0.899756D-01  0.700944D+01
      6   0.388990D+01 -0.252890D+01 -0.723916D+00 -0.111433D+01  0.126782D+01
                76            77            78            79            80 
      1   0.234440D+01 -0.490484D+01  0.184316D+01  0.112105D+02  0.542573D+01
      2  -0.799490D+00  0.231592D+01 -0.140732D+01 -0.163444D+01 -0.130273D+01
      3  -0.154491D+01  0.258893D+01 -0.435841D+00 -0.957603D+01 -0.412300D+01
      4   0.150686D+00 -0.389253D-01  0.905599D+00 -0.183793D+01  0.550119D+00
      5  -0.384971D+00  0.890373D+00  0.624087D+00  0.176668D+01 -0.197357D+01
      6  -0.105387D+01 -0.207621D+01  0.460079D+01  0.248430D+01  0.562676D+01
                81            82            83            84            85 
      1  -0.245191D+02  0.192178D+01 -0.130898D+01 -0.306011D+00 -0.813741D+01
      2  -0.616502D+01  0.136631D+01  0.200650D+01  0.854634D+00  0.744302D+01
      3   0.306841D+02 -0.328809D+01 -0.697512D+00 -0.548622D+00  0.694389D+00
      4  -0.605147D+00  0.146968D+01  0.487686D+01  0.111056D+01  0.243671D+01
      5   0.480452D+01  0.198570D+00  0.624333D+00  0.219302D+01 -0.385487D+00
      6  -0.112729D+02  0.134871D+01  0.100200D+00  0.192444D+00  0.497404D-01
                86            87            88            89            90 
      1  -0.198840D+02 -0.592627D+00 -0.430944D+01 -0.388840D+01 -0.472626D+01
      2   0.283861D+02  0.233434D+01  0.360033D+01  0.519359D+01  0.308123D+01
      3  -0.850207D+01 -0.174171D+01  0.709112D+00 -0.130519D+01  0.164502D+01
      4  -0.724103D+01  0.140976D+00  0.683443D+00 -0.213705D+01 -0.895272D+00
      5  -0.456723D-01 -0.871430D+00  0.419901D+00 -0.117216D+01 -0.809344D+00
      6   0.635625D+00  0.392167D+01  0.115980D+01  0.493038D+01  0.123842D+01
                91            92            93            94            95 
      1  -0.139931D+02 -0.398525D+01  0.390769D+00 -0.164006D+02 -0.619098D+01
      2   0.110525D+02  0.102398D+01 -0.299747D+00  0.844242D+01  0.984791D+01
      3   0.294061D+01  0.296127D+01 -0.910224D-01  0.795820D+01 -0.365694D+01
      4  -0.296327D+01 -0.132704D+01 -0.399228D+00  0.726650D+01 -0.196086D+02
      5   0.117874D+01  0.209380D+00 -0.197115D+01  0.145189D+01 -0.356213D+00
      6  -0.296875D+00 -0.148182D+00 -0.144062D+01 -0.254521D+00  0.746091D+00
                96            97            98            99           100 
      1   0.268574D+00  0.876515D+00  0.171482D-01 -0.702053D+00 -0.232172D+01
      2  -0.128125D+00 -0.509550D+00 -0.582718D-01  0.453125D-01  0.554186D+01
      3  -0.140449D+00 -0.366965D+00  0.411236D-01  0.656740D+00 -0.322014D+01
      4  -0.960953D+00 -0.710793D-03 -0.255028D+00 -0.272284D+01  0.601219D+01
      5  -0.440319D+01  0.300855D+01 -0.244690D+01 -0.334482D+00 -0.192492D+01
      6   0.181481D+01 -0.170624D+01  0.256731D+01  0.183307D+00 -0.495920D+01
               101           102           103           104           105 
      1  -0.720391D+01  0.176147D+01 -0.467021D+01 -0.105340D+02  0.356152D+01
      2   0.113955D+02 -0.327220D+01  0.765603D+01  0.168921D+02 -0.585406D+01
      3  -0.419155D+01  0.151072D+01 -0.298582D+01 -0.635815D+01  0.229254D+01
      4   0.827387D+01 -0.348125D+01  0.792887D+01  0.724378D+01 -0.282165D+01
      5  -0.190747D+01  0.179320D+01 -0.419533D+00 -0.131807D+01  0.136656D+01
      6  -0.536876D+01  0.582578D+01 -0.435353D+01 -0.788743D+01  0.650282D+01
               106           107           108           109           110 
      1   0.261050D+01  0.677755D+01 -0.603408D+01 -0.120062D+01 -0.344869D+01
      2  -0.359539D+01 -0.836030D+01  0.452617D+01  0.830406D+00  0.383112D+01
      3   0.984886D+00  0.158275D+01  0.150791D+01  0.370211D+00 -0.382429D+00
      4  -0.467941D+01 -0.391029D+01  0.416284D+01  0.116588D+01  0.325822D+01
      5   0.199853D+01  0.169922D+01 -0.202769D+01  0.136707D+01  0.108235D+01
      6   0.573700D+01  0.955964D+01 -0.809795D+01  0.267141D+01  0.305640D+01
               111           112           113           114           115 
      1  -0.221481D+01 -0.699940D+00 -0.376385D+01 -0.240536D+01 -0.142043D+01
      2   0.828548D+00  0.113494D+01  0.426845D+01  0.298960D+01 -0.434669D+00
      3   0.138626D+01 -0.434997D+00 -0.504602D+00 -0.584238D+00  0.185510D+01
      4   0.235670D+01  0.332180D+01  0.210664D+01  0.153834D+01  0.417733D+01
      5   0.179239D+01  0.176629D+00  0.844014D+00  0.126882D+01  0.218969D+01
      6   0.571619D+01  0.202549D+01  0.364780D+01  0.570841D+01  0.557429D+01
               116           117           118           119           120 
      1  -0.642431D+01 -0.100060D+02  0.329964D+02 -0.191895D+02  0.873288D+01
      2   0.506173D+01 -0.536063D+00 -0.132916D+02  0.720739D+01 -0.380774D+01
      3   0.136258D+01  0.105421D+02 -0.197049D+02  0.119821D+02 -0.492514D+01
      4   0.190543D+01  0.378655D+01 -0.266938D+02  0.230030D+02 -0.722372D+01
      5   0.925430D+00  0.196486D+01  0.109990D+02 -0.698010D+01  0.935950D+01
      6   0.875065D+01  0.186997D+02 -0.354480D+01  0.173836D+01 -0.146958D+01
               121           122           123           124           125 
      1  -0.216997D+02  0.146140D+02 -0.633598D+01  0.916548D+01 -0.604053D+01
      2   0.569816D+01  0.164569D+01  0.710130D+00 -0.406561D+01  0.241234D+01
      3   0.160015D+02 -0.162597D+02  0.562585D+01 -0.509987D+01  0.362819D+01
      4   0.307294D+02 -0.331356D+02  0.136997D+02 -0.120287D+02  0.148894D+02
      5  -0.113116D+02  0.135032D+02 -0.932505D+01  0.100108D+02 -0.730523D+01
      6   0.429528D+01 -0.559950D+01  0.458788D+01 -0.354268D+01  0.610990D+01
               126 
      1   0.256594D+01
      2  -0.224576D+01
      3  -0.320179D+00
      4  -0.720912D+01
      5   0.494159D+01
      6  -0.345943D+01

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.157796D+01      0.401079D+01      0.133785D+02
   x          0.121608D+01      0.309096D+01      0.103103D+02
   y          0.986679D+00      0.250789D+01      0.836541D+01
   z          0.193887D+00      0.492811D+00      0.164384D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.684752D+02      0.101470D+02      0.112900D+02
   aniso      0.287376D+02      0.425847D+01      0.473819D+01
   xx         0.845435D+02      0.125281D+02      0.139393D+02
   yx        -0.518949D+00     -0.769003D-01     -0.855631D-01
   yy         0.692906D+02      0.102678D+02      0.114245D+02
   zx        -0.126238D+01     -0.187066D+00     -0.208139D+00
   zy        -0.120961D+01     -0.179246D+00     -0.199438D+00
   zz         0.515915D+02      0.764508D+01      0.850630D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.753854D+02      0.111710D+02      0.124294D+02
   aniso      0.261072D+02      0.386869D+01      0.430450D+01
   xx         0.902130D+02      0.133682D+02      0.148741D+02
   yx        -0.411227D+00     -0.609376D-01     -0.678022D-01
   yy         0.757825D+02      0.112298D+02      0.124949D+02
   zx        -0.985771D+00     -0.146076D+00     -0.162532D+00
   zy         0.389571D+00      0.577285D-01      0.642316D-01
   zz         0.601607D+02      0.891490D+01      0.991917D+01

 ----------------------------------------------------------------------

 Dipole orientation:
     6          0.76920452         -1.90050480          0.49443226
    16          2.39580603         -1.98489434          3.54836589
     6          0.09923340          0.82896459         -0.14103753
     7         -1.57820825          2.09254007          1.66769955
     6         -1.04814862          0.96213429         -2.81937549
     8         -0.27293981         -0.27239688         -4.55741885
     8         -2.93722072          2.62165445         -3.02878550
     1          1.84637537          1.92807387         -0.24672714
     1         -0.94548680         -3.04325689          0.58322092
     1          1.98370407         -2.65509502         -0.97805927
     1         -3.18764397          3.29841363         -1.31358159
     1         -0.60348206          3.01704625          3.02583198
     1         -2.73663425          0.84066197          2.54056092
     1          3.11726669         -4.41293816          3.42651036

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.157796D+01      0.401079D+01      0.133785D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.157796D+01      0.401079D+01      0.133785D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.684752D+02      0.101470D+02      0.112900D+02
   aniso      0.287376D+02      0.425847D+01      0.473819D+01
   xx         0.624898D+02      0.926003D+01      0.103032D+02
   yx        -0.116300D+02     -0.172339D+01     -0.191753D+01
   yy         0.657786D+02      0.974738D+01      0.108454D+02
   zx         0.855548D+01      0.126779D+01      0.141061D+01
   zy        -0.275531D+01     -0.408294D+00     -0.454289D+00
   zz         0.771573D+02      0.114335D+02      0.127215D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.753854D+02      0.111710D+02      0.124294D+02
   aniso      0.261072D+02      0.386869D+01      0.430450D+01
   xx         0.708464D+02      0.104983D+02      0.116810D+02
   yx        -0.107740D+02     -0.159654D+01     -0.177639D+01
   yy         0.717159D+02      0.106272D+02      0.118243D+02
   zx         0.705306D+01      0.104516D+01      0.116289D+01
   zy        -0.326272D+01     -0.483486D+00     -0.537951D+00
   zz         0.835941D+02      0.123874D+02      0.137828D+02

 ----------------------------------------------------------------------
 1\1\GINC-CPN-F16-27\Freq\RwB97XD\Gen\C3H7N1O2S1\PIERPA\13-Aug-2021\0\\
 #P wB97XD/Gen Integral=UltraFineGrid SCF=(NoSymm,MaxCyc=120) Polar=ROA
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 THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES 
 OF THE UNIVERSE WERE ACCIDENT AND ERROR.

                          -- FRANK HERBERT IN DUNE
 Job cpu time:       0 days  1 hours 15 minutes  3.9 seconds.
 Elapsed time:       0 days  0 hours  9 minutes 24.7 seconds.
 File lengths (MBytes):  RWF=    198 Int=      0 D2E=      0 Chk=      6 Scr=      2
 Normal termination of Gaussian 16 at Fri Aug 13 11:19:05 2021.
